N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine

C48H40N2 — CID 167154612

IUPACN-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine
SMILESC1=CC2c3ccc(N(C4=CC=C(c5ccccc5)CC4)C4C=CC(c5ccccc5)=CC4)cc3N(c3ccc(-c4ccccc4)cc3)C2C=C1
InChIInChI=1S/C48H40N2/c1-4-12-35(13-5-1)38-20-26-41(27-21-38)49(42-28-22-39(23-29-42)36-14-6-2-7-15-36)44-32-33-46-45-18-10-11-19-47(45)50(48(46)34-44)43-30-24-40(25-31-43)37-16-8-3-9-17-37/h1-22,24-26,28,30-34,41,45,47H,23,27,29H2
InChIKeyKQOOUAQNFKKFFQ-UHFFFAOYSA-N
MW644.86 g/mol
LogP12.06
Rot. Bonds7

About N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine

N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine (PubChem CID 167154612) has the molecular formula C48H40N2 and a molecular weight of 644.86 g/mol. Its IUPAC name is N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine.

Molecular Properties

Compound NameN-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine
PubChem CID167154612
Molecular FormulaC48H40N2
Molecular Weight644.86 g/mol
Exact Mass644.32
IUPAC NameN-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine
SMILESC1=CC2c3ccc(N(C4=CC=C(c5ccccc5)CC4)C4C=CC(c5ccccc5)=CC4)cc3N(c3ccc(-c4ccccc4)cc3)C2C=C1
InChIInChI=1S/C48H40N2/c1-4-12-35(13-5-1)38-20-26-41(27-21-38)49(42-28-22-39(23-29-42)36-14-6-2-7-15-36)44-32-33-46-45-18-10-11-19-47(45)50(48(46)34-44)43-30-24-40(25-31-43)37-16-8-3-9-17-37/h1-22,24-26,28,30-34,41,45,47H,23,27,29H2
InChIKeyKQOOUAQNFKKFFQ-UHFFFAOYSA-N
XLogP12.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine with MolForge

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Related Compounds

9,9-dimethyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 129301169
4-phenyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 131993919
6-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-[4-[1-phenyl-5-[4-[(4-phenylcyclohexa-1,3-dien-1-yl)-(6-phenyl-3-pyridinyl)amino]phenyl]pyrrol-2-yl]phenyl]pyridin-3-amine
CID 155356487
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
N-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-triphenylsilylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 123313617
N,N,9-triphenyl-6-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-2-amine
CID 170278089
2-N-(4-phenylcyclohexa-1,3-dien-1-yl)-2-N-(4-phenylcyclohexa-2,4-dien-1-yl)-2-N',2-N'-bis(4-phenylphenyl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2,2'-diamine
CID 88673461
4-[4-(N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170235681
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 170131651
3-(4a,9a-dihydrocarbazol-9-yl)-N,N-bis(4-phenylphenyl)aniline
CID 155205314
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
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

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine?
The IUPAC name of N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine (CID 167154612) is N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine.
What is the SMILES notation for N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine?
The canonical SMILES for N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine is C1=CC2c3ccc(N(C4=CC=C(c5ccccc5)CC4)C4C=CC(c5ccccc5)=CC4)cc3N(c3ccc(-c4ccccc4)cc3)C2C=C1.
What is the InChIKey of N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine?
The InChIKey is KQOOUAQNFKKFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2/c1-4-12-35(13-5-1)38-20-26-41(27-21-38)49(42-28-22-39(23-29-42)36-14-6-2-7-15-36)44-32-33-46-45-18-10-11-19-47(45)50(48(46)34-44)43-30-24-40(25-31-43)37-16-8-3-9-17-37/h1-22,24-26,28,30-34,41,45,47H,23,27,29H2.
What are the key properties of N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine?
N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine has a molecular weight of 644.86 g/mol, XLogP of 12.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)-9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-amine is sourced from PubChem (CID 167154612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).