3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine

C48H37N3 — CID 129300989

IUPAC3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
SMILESC1=CCC(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)C=C1
InChIInChI=1S/C48H37N3/c1-6-18-38(19-7-1)49(39-20-8-2-9-21-39)43-32-37(33-44(35-43)50(40-22-10-3-11-23-40)41-24-12-4-13-25-41)36-30-31-48-46(34-36)45-28-16-17-29-47(45)51(48)42-26-14-5-15-27-42/h1-24,26-35,41H,25H2
InChIKeyCCUQCXBIKCMILG-UHFFFAOYSA-N
MW655.85 g/mol
LogP12.94
Rot. Bonds8

About 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine

3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine (PubChem CID 129300989) has the molecular formula C48H37N3 and a molecular weight of 655.85 g/mol. Its IUPAC name is 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
PubChem CID129300989
Molecular FormulaC48H37N3
Molecular Weight655.85 g/mol
Exact Mass655.30
IUPAC Name3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
SMILESC1=CCC(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)C=C1
InChIInChI=1S/C48H37N3/c1-6-18-38(19-7-1)49(39-20-8-2-9-21-39)43-32-37(33-44(35-43)50(40-22-10-3-11-23-40)41-24-12-4-13-25-41)36-30-31-48-46(34-36)45-28-16-17-29-47(45)51(48)42-26-14-5-15-27-42/h1-24,26-35,41H,25H2
InChIKeyCCUQCXBIKCMILG-UHFFFAOYSA-N
XLogP12.94
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.85
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-cyclohexa-2,4-dien-1-yl-3-N-dibenzofuran-3-yl-1-N-(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 163696412
1-N,1-N,3-N,3-N-tetraphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
CID 70645467
N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
CID 131994501
N-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-N,3,5-triphenylaniline
CID 118289059
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275807
9-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 134416567
4-[8-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-9-naphthalen-1-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 146269861
1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine
CID 89417810
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 70808563
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275836
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine (CID 129300989) is 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine is C1=CCC(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)C=C1.
What is the InChIKey of 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine?
The InChIKey is CCUQCXBIKCMILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N3/c1-6-18-38(19-7-1)49(39-20-8-2-9-21-39)43-32-37(33-44(35-43)50(40-22-10-3-11-23-40)41-24-12-4-13-25-41)36-30-31-48-46(34-36)45-28-16-17-29-47(45)51(48)42-26-14-5-15-27-42/h1-24,26-35,41H,25H2.
What are the key properties of 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine?
3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine has a molecular weight of 655.85 g/mol, XLogP of 12.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 129300989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).