2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline

C228H142N8S — CID 158150814

IUPAC2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline
SMILESCC(C)(C)c1cc(-c2ccccc2)c2cc3c(-c4ncccn4)c4c5cccc6ccc7cccc(c4c(-c4ncccn4)c3cc2c1)c7c65.Cc1cccc(C)c1-c1cccc2c(-c3ccccn3)c3cc4c5cccc6ccc7cccc(c4c(-c4ccccc4)c3cc12)c7c65.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccn4)c4c5cccc6ccc7cccc(c4c(-c4ccccn4)c23)c7c65)cc1.c1ccc(-c2c3ccccc3c(-c3nccc4ccccc34)c3cc4c(cc23)c2cccc3ccc5cccc4c5c32)cc1.c1csc(-c2c3cc4ccccc4cc3c(-c3cccc4ccccc34)c3c4cccc5ccc6cccc(c23)c6c54)c1
InChIInChI=1S/C50H30N2.C47H31N.C46H32N4.C43H25N.C42H24S/c1-3-15-31(16-4-1)41-35-21-7-8-22-36(35)42(32-17-5-2-6-18-32)50-48(40-26-10-12-30-52-40)46-38-24-14-20-34-28-27-33-19-13-23-37(43(33)44(34)38)45(46)47(49(41)50)39-25-9-11-29-51-39;1-28-12-8-13-29(2)42(28)33-19-11-20-34-37(33)26-39-40(46(34)41-22-6-7-25-48-41)27-38-35-18-9-16-31-23-24-32-17-10-21-36(44(32)43(31)35)47(38)45(39)30-14-4-3-5-15-30;1-46(2,3)31-23-30-24-36-37(26-35(30)34(25-31)27-11-5-4-6-12-27)43(45-49-21-10-22-50-45)41-33-16-8-14-29-18-17-28-13-7-15-32(38(28)39(29)33)40(41)42(36)44-47-19-9-20-48-44;1-2-11-27(12-3-1)39-31-16-6-7-17-32(31)42(43-30-15-5-4-10-26(30)22-23-44-43)38-25-36-34-19-9-14-29-21-20-28-13-8-18-33(40(28)41(29)34)35(36)24-37(38)39;1-2-11-29-24-35-34(23-28(29)10-1)39(31-16-5-12-25-9-3-4-15-30(25)31)41-32-17-6-13-26-20-21-27-14-7-18-33(38(27)37(26)32)42(41)40(35)36-19-8-22-43-36/h1-30H;3-27H,1-2H3;4-26H,1-3H3;1-25H;1-24H
InChIKeyFVBWUXNCLWBPGM-UHFFFAOYSA-N
MW3025.77 g/mol
LogP63.00
Rot. Bonds14

About 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline

2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline (PubChem CID 158150814) has the molecular formula C228H142N8S and a molecular weight of 3025.77 g/mol. Its IUPAC name is 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline.

Molecular Properties

Compound Name2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline
PubChem CID158150814
Molecular FormulaC228H142N8S
Molecular Weight3025.77 g/mol
Exact Mass3023.11
IUPAC Name2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline
SMILESCC(C)(C)c1cc(-c2ccccc2)c2cc3c(-c4ncccn4)c4c5cccc6ccc7cccc(c4c(-c4ncccn4)c3cc2c1)c7c65.Cc1cccc(C)c1-c1cccc2c(-c3ccccn3)c3cc4c5cccc6ccc7cccc(c4c(-c4ccccc4)c3cc12)c7c65.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccn4)c4c5cccc6ccc7cccc(c4c(-c4ccccn4)c23)c7c65)cc1.c1ccc(-c2c3ccccc3c(-c3nccc4ccccc34)c3cc4c(cc23)c2cccc3ccc5cccc4c5c32)cc1.c1csc(-c2c3cc4ccccc4cc3c(-c3cccc4ccccc34)c3c4cccc5ccc6cccc(c23)c6c54)c1
InChIInChI=1S/C50H30N2.C47H31N.C46H32N4.C43H25N.C42H24S/c1-3-15-31(16-4-1)41-35-21-7-8-22-36(35)42(32-17-5-2-6-18-32)50-48(40-26-10-12-30-52-40)46-38-24-14-20-34-28-27-33-19-13-23-37(43(33)44(34)38)45(46)47(49(41)50)39-25-9-11-29-51-39;1-28-12-8-13-29(2)42(28)33-19-11-20-34-37(33)26-39-40(46(34)41-22-6-7-25-48-41)27-38-35-18-9-16-31-23-24-32-17-10-21-36(44(32)43(31)35)47(38)45(39)30-14-4-3-5-15-30;1-46(2,3)31-23-30-24-36-37(26-35(30)34(25-31)27-11-5-4-6-12-27)43(45-49-21-10-22-50-45)41-33-16-8-14-29-18-17-28-13-7-15-32(38(28)39(29)33)40(41)42(36)44-47-19-9-20-48-44;1-2-11-27(12-3-1)39-31-16-6-7-17-32(31)42(43-30-15-5-4-10-26(30)22-23-44-43)38-25-36-34-19-9-14-29-21-20-28-13-8-18-33(40(28)41(29)34)35(36)24-37(38)39;1-2-11-29-24-35-34(23-28(29)10-1)39(31-16-5-12-25-9-3-4-15-30(25)31)41-32-17-6-13-26-20-21-27-14-7-18-33(38(27)37(26)32)42(41)40(35)36-19-8-22-43-36/h1-30H;3-27H,1-2H3;4-26H,1-3H3;1-25H;1-24H
InChIKeyFVBWUXNCLWBPGM-UHFFFAOYSA-N
XLogP63.00
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms237
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003025.77
LogP ≤ 563.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline with MolForge

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Related Compounds

N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 146212989
7-[6-(Benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
CID 44529092
4-Methyl-2-naphthalen-2-yl-5-(2-pyridin-4-ylpyrimidin-4-yl)-1,3-thiazole
CID 177641694
4-Methyl-2-naphthalen-2-yl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
CID 177643707
5-fluoro-N-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methyl]-6-naphthalen-2-ylpyrimidin-4-amine
CID 129033125
4-(4-Dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262029
4-Dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262864
4-(4-Dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262880
4-Dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263545
4-(4-Dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263569
4-[4-(3-Fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine
CID 142336216
4-(4-Fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 144806152

Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline?
The IUPAC name of 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline (CID 158150814) is 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline.
What is the SMILES notation for 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline?
The canonical SMILES for 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline is CC(C)(C)c1cc(-c2ccccc2)c2cc3c(-c4ncccn4)c4c5cccc6ccc7cccc(c4c(-c4ncccn4)c3cc2c1)c7c65.Cc1cccc(C)c1-c1cccc2c(-c3ccccn3)c3cc4c5cccc6ccc7cccc(c4c(-c4ccccc4)c3cc12)c7c65.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccn4)c4c5cccc6ccc7cccc(c4c(-c4ccccn4)c23)c7c65)cc1.c1ccc(-c2c3ccccc3c(-c3nccc4ccccc34)c3cc4c(cc23)c2cccc3ccc5cccc4c5c32)cc1.c1csc(-c2c3cc4ccccc4cc3c(-c3cccc4ccccc34)c3c4cccc5ccc6cccc(c23)c6c54)c1.
What is the InChIKey of 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline?
The InChIKey is FVBWUXNCLWBPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2.C47H31N.C46H32N4.C43H25N.C42H24S/c1-3-15-31(16-4-1)41-35-21-7-8-22-36(35)42(32-17-5-2-6-18-32)50-48(40-26-10-12-30-52-40)46-38-24-14-20-34-28-27-33-19-13-23-37(43(33)44(34)38)45(46)47(49(41)50)39-25-9-11-29-51-39;1-28-12-8-13-29(2)42(28)33-19-11-20-34-37(33)26-39-40(46(34)41-22-6-7-25-48-41)27-38-35-18-9-16-31-23-24-32-17-10-21-36(44(32)43(31)35)47(38)45(39)30-14-4-3-5-15-30;1-46(2,3)31-23-30-24-36-37(26-35(30)34(25-31)27-11-5-4-6-12-27)43(45-49-21-10-22-50-45)41-33-16-8-14-29-18-17-28-13-7-15-32(38(28)39(29)33)40(41)42(36)44-47-19-9-20-48-44;1-2-11-27(12-3-1)39-31-16-6-7-17-32(31)42(43-30-15-5-4-10-26(30)22-23-44-43)38-25-36-34-19-9-14-29-21-20-28-13-8-18-33(40(28)41(29)34)35(36)24-37(38)39;1-2-11-29-24-35-34(23-28(29)10-1)39(31-16-5-12-25-9-3-4-15-30(25)31)41-32-17-6-13-26-20-21-27-14-7-18-33(38(27)37(26)32)42(41)40(35)36-19-8-22-43-36/h1-30H;3-27H,1-2H3;4-26H,1-3H3;1-25H;1-24H.
What are the key properties of 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline?
2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline has a molecular weight of 3025.77 g/mol, XLogP of 63.00, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline is sourced from PubChem (CID 158150814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).