N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline

C54H42N2 — CID 139339098

IUPACN-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline
SMILESC1=CC2c3ccccc3N(c3ccccc3-c3ccc(N(C4=CC(c5ccccc5)CC=C4c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)C2C=C1
InChIInChI=1S/C54H42N2/c1-4-16-39(17-5-1)41-28-33-45(34-29-41)55(54-38-44(40-18-6-2-7-19-40)32-37-48(54)42-20-8-3-9-21-42)46-35-30-43(31-36-46)47-22-10-13-25-51(47)56-52-26-14-11-23-49(52)50-24-12-15-27-53(50)56/h1-31,33-38,44,49,52H,32H2
InChIKeyIGUCXJVKLMJRRC-UHFFFAOYSA-N
MW718.94 g/mol
LogP14.04
Rot. Bonds8

About N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline

N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline (PubChem CID 139339098) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline
PubChem CID139339098
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC NameN-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline
SMILESC1=CC2c3ccccc3N(c3ccccc3-c3ccc(N(C4=CC(c5ccccc5)CC=C4c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)C2C=C1
InChIInChI=1S/C54H42N2/c1-4-16-39(17-5-1)41-28-33-45(34-29-41)55(54-38-44(40-18-6-2-7-19-40)32-37-48(54)42-20-8-3-9-21-42)46-35-30-43(31-36-46)47-22-10-13-25-51(47)56-52-26-14-11-23-49(52)50-24-12-15-27-53(50)56/h1-31,33-38,44,49,52H,32H2
InChIKeyIGUCXJVKLMJRRC-UHFFFAOYSA-N
XLogP14.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4a,9a-dihydrocarbazol-9-yl)-N,N-bis(4-phenylphenyl)aniline
CID 155205314
4-phenyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 131993919
4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-N-phenylnaphthalen-1-amine
CID 167227674
7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 168721277
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
CID 88967344
CID 88967344
9,9-dimethyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 144896810
N-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 154947238
N,9-diphenyl-N-[4-[4-(N-[4-(6-phenyldibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]anilino)phenyl]-3,4-dihydronaphthalen-1-yl]-4b,8a-dihydrocarbazol-2-amine
CID 130241313
N-naphthalen-2-yl-N-[4-[4-[naphthalen-1-yl(naphthalen-2-yl)amino]phenyl]naphthalen-1-yl]-9-phenyl-4b,8a-dihydrocarbazol-3-amine
CID 70918178
N-(4-cyclohexa-2,4-dien-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 90087282
N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)-5-(6,7,8,9-tetrahydrodibenzothiophen-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-(5,6-dihydronaphthalen-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 163622933

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline?
The IUPAC name of N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline (CID 139339098) is N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline.
What is the SMILES notation for N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline?
The canonical SMILES for N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline is C1=CC2c3ccccc3N(c3ccccc3-c3ccc(N(C4=CC(c5ccccc5)CC=C4c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)C2C=C1.
What is the InChIKey of N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline?
The InChIKey is IGUCXJVKLMJRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2/c1-4-16-39(17-5-1)41-28-33-45(34-29-41)55(54-38-44(40-18-6-2-7-19-40)32-37-48(54)42-20-8-3-9-21-42)46-35-30-43(31-36-46)47-22-10-13-25-51(47)56-52-26-14-11-23-49(52)50-24-12-15-27-53(50)56/h1-31,33-38,44,49,52H,32H2.
What are the key properties of N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline?
N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline has a molecular weight of 718.94 g/mol, XLogP of 14.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(3,6-diphenylcyclohexa-1,5-dien-1-yl)-4-phenylaniline is sourced from PubChem (CID 139339098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).