3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine

C57H46N4 — CID 87664499

IUPAC3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1cc(C)c(N(c2ccccc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C)c1N(c1ccccc1)c1ccc(N2c3ccccc3C3C=CC=CC32)cc1
InChIInChI=1S/C57H46N4/c1-39-38-40(2)57(59(43-20-8-5-9-21-43)45-32-36-47(37-33-45)61-54-28-16-12-24-50(54)51-25-13-17-29-55(51)61)41(3)56(39)58(42-18-6-4-7-19-42)44-30-34-46(35-31-44)60-52-26-14-10-22-48(52)49-23-11-15-27-53(49)60/h4-38,48,52H,1-3H3
InChIKeyKXECJKHRCSYGHF-UHFFFAOYSA-N
MW787.02 g/mol
LogP15.38
Rot. Bonds8

About 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine

3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 87664499) has the molecular formula C57H46N4 and a molecular weight of 787.02 g/mol. Its IUPAC name is 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID87664499
Molecular FormulaC57H46N4
Molecular Weight787.02 g/mol
Exact Mass786.37
IUPAC Name3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1cc(C)c(N(c2ccccc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C)c1N(c1ccccc1)c1ccc(N2c3ccccc3C3C=CC=CC32)cc1
InChIInChI=1S/C57H46N4/c1-39-38-40(2)57(59(43-20-8-5-9-21-43)45-32-36-47(37-33-45)61-54-28-16-12-24-50(54)51-25-13-17-29-55(51)61)41(3)56(39)58(42-18-6-4-7-19-42)44-30-34-46(35-31-44)60-52-26-14-10-22-48(52)49-23-11-15-27-53(49)60/h4-38,48,52H,1-3H3
InChIKeyKXECJKHRCSYGHF-UHFFFAOYSA-N
XLogP15.38
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 89059839
9-[4-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-phenylphosphoryl]phenyl]carbazole
CID 139471437
9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
CID 70971569
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-yl-2,4,6-trimethylphenyl]carbazole
CID 129145906
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
N,9-diphenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;N-[3-methyl-4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-naphthalen-1-yl-N-[4-[4-[naphthalen-1-yl-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)amino]phenyl]phenyl]-9-phenylcarbazol-3-amine;N-[4-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 165019490
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-3-(9-phenylfluoren-9-yl)aniline;3-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine
CID 158846354
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine (CID 87664499) is 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine is Cc1cc(C)c(N(c2ccccc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C)c1N(c1ccccc1)c1ccc(N2c3ccccc3C3C=CC=CC32)cc1.
What is the InChIKey of 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is KXECJKHRCSYGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46N4/c1-39-38-40(2)57(59(43-20-8-5-9-21-43)45-32-36-47(37-33-45)61-54-28-16-12-24-50(54)51-25-13-17-29-55(51)61)41(3)56(39)58(42-18-6-4-7-19-42)44-30-34-46(35-31-44)60-52-26-14-10-22-48(52)49-23-11-15-27-53(49)60/h4-38,48,52H,1-3H3.
What are the key properties of 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine?
3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 787.02 g/mol, XLogP of 15.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 87664499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).