4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline

C54H40N4 — CID 146413450

IUPAC4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
SMILESC1=CC2c3ccccc3N(c3ccc(N(c4ccc(-n5c6c(c7ccccc75)CCC=C6)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)C2C=C1
InChIInChI=1S/C54H40N4/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58/h1-5,7-17,19-36,43,49H,6,18H2
InChIKeyARHPJPSVCUVMFG-UHFFFAOYSA-N
MW744.94 g/mol
LogP13.89
Rot. Bonds6

About 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline

4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline (PubChem CID 146413450) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline.

Molecular Properties

Compound Name4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
PubChem CID146413450
Molecular FormulaC54H40N4
Molecular Weight744.94 g/mol
Exact Mass744.33
IUPAC Name4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
SMILESC1=CC2c3ccccc3N(c3ccc(N(c4ccc(-n5c6c(c7ccccc75)CCC=C6)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)C2C=C1
InChIInChI=1S/C54H40N4/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58/h1-5,7-17,19-36,43,49H,6,18H2
InChIKeyARHPJPSVCUVMFG-UHFFFAOYSA-N
XLogP13.89
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-4-(3,4,5,6-tetrahydrocarbazol-9-yl)aniline
CID 130371057
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
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
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
N-cyclohexa-1,3-dien-1-yl-9-phenyl-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 71016335
9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
CID 142867894
(10Z,12Z)-8-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-8-azatricyclo[7.4.2.02,7]pentadeca-2,4,6,10,12-pentaen-14-yne
CID 167114097
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
N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine
CID 142105126

Frequently Asked Questions

What is the IUPAC name of 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline?
The IUPAC name of 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline (CID 146413450) is 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline.
What is the SMILES notation for 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline?
The canonical SMILES for 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline is C1=CC2c3ccccc3N(c3ccc(N(c4ccc(-n5c6c(c7ccccc75)CCC=C6)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)C2C=C1.
What is the InChIKey of 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline?
The InChIKey is ARHPJPSVCUVMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58/h1-5,7-17,19-36,43,49H,6,18H2.
What are the key properties of 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline?
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline has a molecular weight of 744.94 g/mol, XLogP of 13.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline is sourced from PubChem (CID 146413450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).