15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene

C56H34N4 — CID 162507206

IUPAC15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4cc5ccccc5cc4c4cc5c6cccc7c8ccccc8n(c5cc43)c76)c2)cc1
InChIInChI=1S/C56H34N4/c1-4-15-35(16-5-1)40-27-41(50-33-49(36-17-6-2-7-18-36)57-56(58-50)37-19-8-3-9-20-37)29-42(28-40)59-52-31-39-22-11-10-21-38(39)30-46(52)48-32-47-45-25-14-24-44-43-23-12-13-26-51(43)60(55(44)45)54(47)34-53(48)59/h1-34H
InChIKeyPTMITURURIGCGM-UHFFFAOYSA-N
MW762.92 g/mol
LogP14.55
Rot. Bonds5

About 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene

15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene (PubChem CID 162507206) has the molecular formula C56H34N4 and a molecular weight of 762.92 g/mol. Its IUPAC name is 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
PubChem CID162507206
Molecular FormulaC56H34N4
Molecular Weight762.92 g/mol
Exact Mass762.28
IUPAC Name15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4cc5ccccc5cc4c4cc5c6cccc7c8ccccc8n(c5cc43)c76)c2)cc1
InChIInChI=1S/C56H34N4/c1-4-15-35(16-5-1)40-27-41(50-33-49(36-17-6-2-7-18-36)57-56(58-50)37-19-8-3-9-20-37)29-42(28-40)59-52-31-39-22-11-10-21-38(39)30-46(52)48-32-47-45-25-14-24-44-43-23-12-13-26-51(43)60(55(44)45)54(47)34-53(48)59/h1-34H
InChIKeyPTMITURURIGCGM-UHFFFAOYSA-N
XLogP14.55
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene with MolForge

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Related Compounds

9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
4-[3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758840
16-(3,5-diphenylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122465584
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-naphthalen-2-ylphenyl]carbazole
CID 169016925
12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene
CID 153245817
4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758762
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
CID 162507170
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 164822819
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 161004929
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502133
11-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 118186734

Frequently Asked Questions

What is the IUPAC name of 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?
The IUPAC name of 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene (CID 162507206) is 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4cc5ccccc5cc4c4cc5c6cccc7c8ccccc8n(c5cc43)c76)c2)cc1.
What is the InChIKey of 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?
The InChIKey is PTMITURURIGCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4/c1-4-15-35(16-5-1)40-27-41(50-33-49(36-17-6-2-7-18-36)57-56(58-50)37-19-8-3-9-20-37)29-42(28-40)59-52-31-39-22-11-10-21-38(39)30-46(52)48-32-47-45-25-14-24-44-43-23-12-13-26-51(43)60(55(44)45)54(47)34-53(48)59/h1-34H.
What are the key properties of 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?
15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene has a molecular weight of 762.92 g/mol, XLogP of 14.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 162507206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).