9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole

C57H40N4 — CID 138666201

IUPAC9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole
SMILESC1=CC2C(C=C1c1ccccc1)c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C57H40N4/c1-7-19-39(20-8-1)45-31-33-52-50(35-45)51-36-46(40-21-9-2-10-22-40)32-34-53(51)61(52)54-48(41-23-11-3-12-24-41)37-47(38-49(54)42-25-13-4-14-26-42)57-59-55(43-27-15-5-16-28-43)58-56(60-57)44-29-17-6-18-30-44/h1-38,50,52H
InChIKeyKGUYZSFMHKRWNK-UHFFFAOYSA-N
MW780.98 g/mol
LogP14.13
Rot. Bonds8

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole (PubChem CID 138666201) has the molecular formula C57H40N4 and a molecular weight of 780.98 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole
PubChem CID138666201
Molecular FormulaC57H40N4
Molecular Weight780.98 g/mol
Exact Mass780.33
IUPAC Name9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole
SMILESC1=CC2C(C=C1c1ccccc1)c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C57H40N4/c1-7-19-39(20-8-1)45-31-33-52-50(35-45)51-36-46(40-21-9-2-10-22-40)32-34-53(51)61(52)54-48(41-23-11-3-12-24-41)37-47(38-49(54)42-25-13-4-14-26-42)57-59-55(43-27-15-5-16-28-43)58-56(60-57)44-29-17-6-18-30-44/h1-38,50,52H
InChIKeyKGUYZSFMHKRWNK-UHFFFAOYSA-N
XLogP14.13
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-6-phenyl-4a,9a-dihydrocarbazol-9-yl]-N,N-diphenylaniline
CID 88867268
9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole
CID 138566171
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140
9-[2-(3,6-dimethyl-4a,9a-dihydrocarbazol-9-yl)-6-(3,6-dimethylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole
CID 170002503
3-dibenzofuran-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole
CID 170137084
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456080
9-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 121475725
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(2-phenylcarbazol-9-yl)-4a,9a-dihydrocarbazol-3-yl]-2-phenylcarbazole
CID 123923868
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
1-N,3-N,5-N-triphenyl-5-N-[9-phenyl-6-(4-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-1-N,3-N-bis[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine
CID 89234982
5-N-(6,9-diphenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,3-N-bis(6,9-diphenylcarbazol-3-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 89235026
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 163960574

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole?
The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole (CID 138666201) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole is C1=CC2C(C=C1c1ccccc1)c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1.
What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole?
The InChIKey is KGUYZSFMHKRWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4/c1-7-19-39(20-8-1)45-31-33-52-50(35-45)51-36-46(40-21-9-2-10-22-40)32-34-53(51)61(52)54-48(41-23-11-3-12-24-41)37-47(38-49(54)42-25-13-4-14-26-42)57-59-55(43-27-15-5-16-28-43)58-56(60-57)44-29-17-6-18-30-44/h1-38,50,52H.
What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole?
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole has a molecular weight of 780.98 g/mol, XLogP of 14.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenyl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 138666201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).