(1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol

C43H37N3O — CID 130250024

IUPAC(1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol
SMILESCC1(n2c3ccccc3c3ccc(Nc4ccc(-c5ccccc5)cc4)cc32)C=CC(N(c2ccccc2)[C@@]2(O)C=CC=CC2)=CC1
InChIInChI=1S/C43H37N3O/c1-42(29-25-37(26-30-42)45(36-15-7-3-8-16-36)43(47)27-11-4-12-28-43)46-40-18-10-9-17-38(40)39-24-23-35(31-41(39)46)44-34-21-19-33(20-22-34)32-13-5-2-6-14-32/h2-27,29,31,44,47H,28,30H2,1H3/t42?,43-/m1/s1
InChIKeyFKOSEBYYAMYUPZ-XFCPCMSTSA-N
MW611.79 g/mol
LogP10.48
Rot. Bonds7

About (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol

(1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol (PubChem CID 130250024) has the molecular formula C43H37N3O and a molecular weight of 611.79 g/mol. Its IUPAC name is (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol
PubChem CID130250024
Molecular FormulaC43H37N3O
Molecular Weight611.79 g/mol
Exact Mass611.29
IUPAC Name(1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol
SMILESCC1(n2c3ccccc3c3ccc(Nc4ccc(-c5ccccc5)cc4)cc32)C=CC(N(c2ccccc2)[C@@]2(O)C=CC=CC2)=CC1
InChIInChI=1S/C43H37N3O/c1-42(29-25-37(26-30-42)45(36-15-7-3-8-16-36)43(47)27-11-4-12-28-43)46-40-18-10-9-17-38(40)39-24-23-35(31-41(39)46)44-34-21-19-33(20-22-34)32-13-5-2-6-14-32/h2-27,29,31,44,47H,28,30H2,1H3/t42?,43-/m1/s1
InChIKeyFKOSEBYYAMYUPZ-XFCPCMSTSA-N
XLogP10.48
TPSA40.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-phenyl-N-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 142745530
5-bromo-3-N-[11-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)benzo[a]carbazol-8-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 145156477
N-phenyl-9-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)carbazol-3-amine;9-phenyl-N-[9-(4-phenylphenyl)carbazol-2-yl]carbazol-2-amine
CID 159366258
4-[4-methyl-4-(4-methyl-3,4-dihydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-N,N-diphenylaniline
CID 166826430
9-phenyl-N-[4-[4-[(9-phenylcarbazol-3-yl)amino]phenyl]phenyl]carbazol-3-amine
CID 118227253
N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenylaniline
CID 70954044
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline
CID 175809451
4-methyl-4-[3-[9-(8-methyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidin-4-yl)carbazol-1-yl]carbazol-9-yl]-N,N-diphenylcyclohexa-1,5-dien-1-amine
CID 163944676
5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 163948701
2-(4-bromophenyl)-9-phenylcarbazole;9-phenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine;9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 160525115
N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 163484374

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol?
The IUPAC name of (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol (CID 130250024) is (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol is CC1(n2c3ccccc3c3ccc(Nc4ccc(-c5ccccc5)cc4)cc32)C=CC(N(c2ccccc2)[C@@]2(O)C=CC=CC2)=CC1.
What is the InChIKey of (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol?
The InChIKey is FKOSEBYYAMYUPZ-XFCPCMSTSA-N. The full InChI is InChI=1S/C43H37N3O/c1-42(29-25-37(26-30-42)45(36-15-7-3-8-16-36)43(47)27-11-4-12-28-43)46-40-18-10-9-17-38(40)39-24-23-35(31-41(39)46)44-34-21-19-33(20-22-34)32-13-5-2-6-14-32/h2-27,29,31,44,47H,28,30H2,1H3/t42?,43-/m1/s1.
What are the key properties of (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol?
(1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol has a molecular weight of 611.79 g/mol, XLogP of 10.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(N-[4-methyl-4-[2-(4-phenylanilino)carbazol-9-yl]cyclohexa-1,5-dien-1-yl]anilino)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 130250024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).