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

C47H36BrN3 — CID 145156477

IUPAC5-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
SMILESCC1(n2c3ccc(N(c4ccccc4)c4cc(Br)cc(Nc5ccccc5)c4)cc3c3ccc4ccccc4c32)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C47H36BrN3/c1-47(27-25-34(26-28-47)33-13-5-2-6-14-33)51-45-24-22-40(32-44(45)43-23-21-35-15-11-12-20-42(35)46(43)51)50(39-18-9-4-10-19-39)41-30-36(48)29-38(31-41)49-37-16-7-3-8-17-37/h2-27,29-32,49H,28H2,1H3
InChIKeyIQJJCKILKRDRAB-UHFFFAOYSA-N
MW722.73 g/mol
LogP13.68
Rot. Bonds7

About 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

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 (PubChem CID 145156477) has the molecular formula C47H36BrN3 and a molecular weight of 722.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID145156477
Molecular FormulaC47H36BrN3
Molecular Weight722.73 g/mol
Exact Mass721.21
IUPAC Name5-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
SMILESCC1(n2c3ccc(N(c4ccccc4)c4cc(Br)cc(Nc5ccccc5)c4)cc3c3ccc4ccccc4c32)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C47H36BrN3/c1-47(27-25-34(26-28-47)33-13-5-2-6-14-33)51-45-24-22-40(32-44(45)43-23-21-35-15-11-12-20-42(35)46(43)51)50(39-18-9-4-10-19-39)41-30-36(48)29-38(31-41)49-37-16-7-3-8-17-37/h2-27,29-32,49H,28H2,1H3
InChIKeyIQJJCKILKRDRAB-UHFFFAOYSA-N
XLogP13.68
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.73
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[4-[4-(4-methylanilino)-N-phenanthren-2-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
CID 121338013
(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
3-bromo-N-phenyl-5-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)aniline;2-(3,5-dibromophenyl)-9-phenylcarbazole;N,4-diphenylaniline
CID 161259877
benzene;9,10-dinaphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 158578514
18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine
CID 154949808
N-(9,9-dimethylfluoren-3-yl)-11-phenyl-N-(4-phenylphenyl)benzo[a]carbazol-8-amine
CID 166847480
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-anilinophenyl)phenyl]-N-phenylnaphthalen-2-amine
CID 22389712
methane;N-phenylaniline;N,N,5,10-tetraphenylindolo[3,2-b]indol-3-amine
CID 158718269
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
N-(9,9-dimethylfluoren-3-yl)-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-8-amine
CID 166847861
N-phenyl-6-[10-[6-(N-phenylanilino)naphthalen-2-yl]anthracen-9-yl]naphthalen-2-amine
CID 143540583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(n2c3ccc(N(c4ccccc4)c4cc(Br)cc(Nc5ccccc5)c4)cc3c3ccc4ccccc4c32)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 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?
The InChIKey is IQJJCKILKRDRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36BrN3/c1-47(27-25-34(26-28-47)33-13-5-2-6-14-33)51-45-24-22-40(32-44(45)43-23-21-35-15-11-12-20-42(35)46(43)51)50(39-18-9-4-10-19-39)41-30-36(48)29-38(31-41)49-37-16-7-3-8-17-37/h2-27,29-32,49H,28H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 722.73 g/mol, XLogP of 13.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145156477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).