2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine

C40H32F3N3S — CID 23593280

IUPAC2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
SMILESCc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(C(F)(F)F)cc6)cc5n(C)c4c3)cc2)cc1
InChIInChI=1S/C40H32F3N3S/c1-27-9-19-34(20-10-27)47-35-21-15-31(16-22-35)46(30-7-5-4-6-8-30)33-18-24-37-36-23-17-32(25-38(36)45(3)39(37)26-33)44(2)29-13-11-28(12-14-29)40(41,42)43/h4-26H,1-3H3
InChIKeyJTRMQSKIBGUAES-UHFFFAOYSA-N
MW643.78 g/mol
LogP12.05
Rot. Bonds7

About 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine

2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine (PubChem CID 23593280) has the molecular formula C40H32F3N3S and a molecular weight of 643.78 g/mol. Its IUPAC name is 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine.

Molecular Properties

Compound Name2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
PubChem CID23593280
Molecular FormulaC40H32F3N3S
Molecular Weight643.78 g/mol
Exact Mass643.23
IUPAC Name2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
SMILESCc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(C(F)(F)F)cc6)cc5n(C)c4c3)cc2)cc1
InChIInChI=1S/C40H32F3N3S/c1-27-9-19-34(20-10-27)47-35-21-15-31(16-22-35)46(30-7-5-4-6-8-30)33-18-24-37-36-23-17-32(25-38(36)45(3)39(37)26-33)44(2)29-13-11-28(12-14-29)40(41,42)43/h4-26H,1-3H3
InChIKeyJTRMQSKIBGUAES-UHFFFAOYSA-N
XLogP12.05
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine?
The IUPAC name of 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine (CID 23593280) is 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine.
What is the SMILES notation for 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine?
The canonical SMILES for 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine is Cc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(C(F)(F)F)cc6)cc5n(C)c4c3)cc2)cc1.
What is the InChIKey of 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine?
The InChIKey is JTRMQSKIBGUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F3N3S/c1-27-9-19-34(20-10-27)47-35-21-15-31(16-22-35)46(30-7-5-4-6-8-30)33-18-24-37-36-23-17-32(25-38(36)45(3)39(37)26-33)44(2)29-13-11-28(12-14-29)40(41,42)43/h4-26H,1-3H3.
What are the key properties of 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine?
2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine has a molecular weight of 643.78 g/mol, XLogP of 12.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-dimethyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine is sourced from PubChem (CID 23593280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).