2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine

C39H32FN3 — CID 23593194

IUPAC2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine
SMILESCc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(F)cc6)cc5n(C)c4c3)cc2)cc1
InChIInChI=1S/C39H32FN3/c1-27-9-11-28(12-10-27)29-13-17-33(18-14-29)43(32-7-5-4-6-8-32)35-22-24-37-36-23-21-34(25-38(36)42(3)39(37)26-35)41(2)31-19-15-30(40)16-20-31/h4-26H,1-3H3
InChIKeyDGVUAUZGPYAKBM-UHFFFAOYSA-N
MW561.70 g/mol
LogP10.68
Rot. Bonds6

About 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine

2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine (PubChem CID 23593194) has the molecular formula C39H32FN3 and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine
PubChem CID23593194
Molecular FormulaC39H32FN3
Molecular Weight561.70 g/mol
Exact Mass561.26
IUPAC Name2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine
SMILESCc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(F)cc6)cc5n(C)c4c3)cc2)cc1
InChIInChI=1S/C39H32FN3/c1-27-9-11-28(12-10-27)29-13-17-33(18-14-29)43(32-7-5-4-6-8-32)35-22-24-37-36-23-21-34(25-38(36)42(3)39(37)26-35)41(2)31-19-15-30(40)16-20-31/h4-26H,1-3H3
InChIKeyDGVUAUZGPYAKBM-UHFFFAOYSA-N
XLogP10.68
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine (CID 23593194) is 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine is Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(F)cc6)cc5n(C)c4c3)cc2)cc1.
What is the InChIKey of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine?
The InChIKey is DGVUAUZGPYAKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FN3/c1-27-9-11-28(12-10-27)29-13-17-33(18-14-29)43(32-7-5-4-6-8-32)35-22-24-37-36-23-21-34(25-38(36)42(3)39(37)26-35)41(2)31-19-15-30(40)16-20-31/h4-26H,1-3H3.
What are the key properties of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine?
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine has a molecular weight of 561.70 g/mol, XLogP of 10.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenylcarbazole-2,7-diamine is sourced from PubChem (CID 23593194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).