3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C44H40ClN3 — CID 166583636

IUPAC3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCC12CCCCC1(C)N(c1ccccc1)c1ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)cc12
InChIInChI=1S/C44H40ClN3/c1-43-30-15-16-31-44(43,2)48(36-24-13-6-14-25-36)39-29-28-37(32-38(39)43)47(35-22-11-5-12-23-35)41-27-17-26-40(42(41)45)46(33-18-7-3-8-19-33)34-20-9-4-10-21-34/h3-14,17-29,32H,15-16,30-31H2,1-2H3
InChIKeyKWGXGGQKPKKINE-UHFFFAOYSA-N
MW646.28 g/mol
LogP13.02
Rot. Bonds7

About 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 166583636) has the molecular formula C44H40ClN3 and a molecular weight of 646.28 g/mol. Its IUPAC name is 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID166583636
Molecular FormulaC44H40ClN3
Molecular Weight646.28 g/mol
Exact Mass645.29
IUPAC Name3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCC12CCCCC1(C)N(c1ccccc1)c1ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)cc12
InChIInChI=1S/C44H40ClN3/c1-43-30-15-16-31-44(43,2)48(36-24-13-6-14-25-36)39-29-28-37(32-38(39)43)47(35-22-11-5-12-23-35)41-27-17-26-40(42(41)45)46(33-18-7-3-8-19-33)34-20-9-4-10-21-34/h3-14,17-29,32H,15-16,30-31H2,1-2H3
InChIKeyKWGXGGQKPKKINE-UHFFFAOYSA-N
XLogP13.02
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.28
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 166583636) is 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is CC12CCCCC1(C)N(c1ccccc1)c1ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)cc12.
What is the InChIKey of 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is KWGXGGQKPKKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40ClN3/c1-43-30-15-16-31-44(43,2)48(36-24-13-6-14-25-36)39-29-28-37(32-38(39)43)47(35-22-11-5-12-23-35)41-27-17-26-40(42(41)45)46(33-18-7-3-8-19-33)34-20-9-4-10-21-34/h3-14,17-29,32H,15-16,30-31H2,1-2H3.
What are the key properties of 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 646.28 g/mol, XLogP of 13.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 166583636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).