14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene

C46H34N6 — CID 142397095

IUPAC14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene
SMILESC1=CC2C3=C(C=CCC3)n3c(nc4ccccc43)N(c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)C2C=C1
InChIInChI=1S/C46H34N6/c1-4-16-31(17-5-1)34-28-35(45-49-43(32-18-6-2-7-19-32)48-44(50-45)33-20-8-3-9-21-33)30-36(29-34)51-40-25-13-10-22-37(40)38-23-11-14-26-41(38)52-42-27-15-12-24-39(42)47-46(51)52/h1-10,12-22,24-30,37,40H,11,23H2
InChIKeyHBVZKPKBSAXSGM-UHFFFAOYSA-N
MW670.82 g/mol
LogP10.71
Rot. Bonds5

About 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene (PubChem CID 142397095) has the molecular formula C46H34N6 and a molecular weight of 670.82 g/mol. Its IUPAC name is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene.

Molecular Properties

Compound Name14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene
PubChem CID142397095
Molecular FormulaC46H34N6
Molecular Weight670.82 g/mol
Exact Mass670.28
IUPAC Name14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene
SMILESC1=CC2C3=C(C=CCC3)n3c(nc4ccccc43)N(c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)C2C=C1
InChIInChI=1S/C46H34N6/c1-4-16-31(17-5-1)34-28-35(45-49-43(32-18-6-2-7-19-32)48-44(50-45)33-20-8-3-9-21-33)30-36(29-34)51-40-25-13-10-22-37(40)38-23-11-14-26-41(38)52-42-27-15-12-24-39(42)47-46(51)52/h1-10,12-22,24-30,37,40H,11,23H2
InChIKeyHBVZKPKBSAXSGM-UHFFFAOYSA-N
XLogP10.71
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene with MolForge

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Related Compounds

1-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzimidazole
CID 155179256
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
4-[3-(3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]pyridine-2,5-dicarbonitrile
CID 146538513
2-[(4bS)-9-[4-[4-(3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-3,4,4b,8a-tetrahydrocarbazol-4-yl]-9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 131982515
1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole
CID 170375431
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylbenzimidazol-1-yl)phenyl]-2-phenylbenzimidazole
CID 155173927
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-phenylphenyl)benzimidazole
CID 155173937
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
2-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]triphenylene;9-[4-[4-(3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-3,4,4b,8a-tetrahydrocarbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;methane;46,48,51,54-tetraphenyl-46,48,51,54-tetrazatridecacyclo[39.3.1.12,6.13,44.17,11.110,13.112,16.117,21.120,23.124,28.129,33.134,37.136,40]hexapentaconta-1(44),2,4,6(56),7(55),8,10,12,14,16(53),17(52),18,20,24,26,28(50),29(49),30,32,36,38,40(47),41(45),42-tetracosaene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene
CID 162201594
(4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 170023088
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
1-[3-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(3-propan-2-ylphenyl)benzimidazole
CID 155179260

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene?
The IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene (CID 142397095) is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene.
What is the SMILES notation for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene?
The canonical SMILES for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene is C1=CC2C3=C(C=CCC3)n3c(nc4ccccc43)N(c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)C2C=C1.
What is the InChIKey of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene?
The InChIKey is HBVZKPKBSAXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N6/c1-4-16-31(17-5-1)34-28-35(45-49-43(32-18-6-2-7-19-32)48-44(50-45)33-20-8-3-9-21-33)30-36(29-34)51-40-25-13-10-22-37(40)38-23-11-14-26-41(38)52-42-27-15-12-24-39(42)47-46(51)52/h1-10,12-22,24-30,37,40H,11,23H2.
What are the key properties of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene?
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene has a molecular weight of 670.82 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene is sourced from PubChem (CID 142397095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).