2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine

C92H59N7S — CID 165042132

IUPAC2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc5c43)c21.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7c(ccc8c9ccccc9sc87)c65)c4)nc3)n2)cc1
InChIInChI=1S/C48H33N3.C44H26N4S/c1-48(2)42-19-10-9-18-38(42)40-27-26-39-41(44(40)48)25-22-30-20-21-35-28-34(23-24-37(35)43(30)39)33-16-11-17-36(29-33)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32;1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)32-19-24-38(45-26-32)31-18-20-33-30(25-31)16-15-27-17-21-37-35(40(27)33)22-23-36-34-13-7-8-14-39(34)49-41(36)37/h3-29H,1-2H3;1-26H
InChIKeyOHDVGPCEEKEYOJ-UHFFFAOYSA-N
MW1294.60 g/mol
LogP24.07
Rot. Bonds8

About 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine

2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 165042132) has the molecular formula C92H59N7S and a molecular weight of 1294.60 g/mol. Its IUPAC name is 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine
PubChem CID165042132
Molecular FormulaC92H59N7S
Molecular Weight1294.60 g/mol
Exact Mass1293.46
IUPAC Name2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc5c43)c21.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7c(ccc8c9ccccc9sc87)c65)c4)nc3)n2)cc1
InChIInChI=1S/C48H33N3.C44H26N4S/c1-48(2)42-19-10-9-18-38(42)40-27-26-39-41(44(40)48)25-22-30-20-21-35-28-34(23-24-37(35)43(30)39)33-16-11-17-36(29-33)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32;1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)32-19-24-38(45-26-32)31-18-20-33-30(25-31)16-15-27-17-21-37-35(40(27)33)22-23-36-34-13-7-8-14-39(34)49-41(36)37/h3-29H,1-2H3;1-26H
InChIKeyOHDVGPCEEKEYOJ-UHFFFAOYSA-N
XLogP24.07
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.60
LogP ≤ 524.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine with MolForge

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine
CID 170268842
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine
CID 155473877
2-dibenzothiophen-2-yl-4-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-6-phenyl-1,3,5-triazine
CID 164721897
2-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153284115
2-dibenzothiophen-4-yl-4-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 165160151
2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 163873036
2-(11,11-dimethylbenzo[a]fluoren-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-(11,11-dimethylbenzo[a]fluoren-1-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-(11,11-dimethylbenzo[a]fluoren-1-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2-naphtho[1,2-b][1]benzofuran-2-yl-4,6-diphenyl-1,3,5-triazine;2-naphtho[1,2-b][1]benzothiol-1-yl-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-naphtho[1,2-b][1]benzothiol-1-yl-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 160607641
2-[3-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164721430
4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821
2-[6-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]dibenzothiophene
CID 166034445
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286

Frequently Asked Questions

What is the IUPAC name of 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine (CID 165042132) is 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc5c43)c21.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7c(ccc8c9ccccc9sc87)c65)c4)nc3)n2)cc1.
What is the InChIKey of 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is OHDVGPCEEKEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3.C44H26N4S/c1-48(2)42-19-10-9-18-38(42)40-27-26-39-41(44(40)48)25-22-30-20-21-35-28-34(23-24-37(35)43(30)39)33-16-11-17-36(29-33)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32;1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)32-19-24-38(45-26-32)31-18-20-33-30(25-31)16-15-27-17-21-37-35(40(27)33)22-23-36-34-13-7-8-14-39(34)49-41(36)37/h3-29H,1-2H3;1-26H.
What are the key properties of 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine?
2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 1294.60 g/mol, XLogP of 24.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 165042132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).