2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine

C39H32FN3O — CID 20685705

IUPAC2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine
SMILESCCN(c1ccc(F)cc1)c1ccc2c3ccc(N(c4ccccc4)c4ccc(Oc5ccccc5)cc4)cc3n(C)c2c1
InChIInChI=1S/C39H32FN3O/c1-3-42(29-16-14-28(40)15-17-29)32-20-24-36-37-25-21-33(27-39(37)41(2)38(36)26-32)43(30-10-6-4-7-11-30)31-18-22-35(23-19-31)44-34-12-8-5-9-13-34/h4-27H,3H2,1-2H3
InChIKeyRKTWQPCCKQNCGZ-UHFFFAOYSA-N
MW577.70 g/mol
LogP10.89
Rot. Bonds8

About 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine

2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine (PubChem CID 20685705) has the molecular formula C39H32FN3O and a molecular weight of 577.70 g/mol. Its IUPAC name is 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine
PubChem CID20685705
Molecular FormulaC39H32FN3O
Molecular Weight577.70 g/mol
Exact Mass577.25
IUPAC Name2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine
SMILESCCN(c1ccc(F)cc1)c1ccc2c3ccc(N(c4ccccc4)c4ccc(Oc5ccccc5)cc4)cc3n(C)c2c1
InChIInChI=1S/C39H32FN3O/c1-3-42(29-16-14-28(40)15-17-29)32-20-24-36-37-25-21-33(27-39(37)41(2)38(36)26-32)43(30-10-6-4-7-11-30)31-18-22-35(23-19-31)44-34-12-8-5-9-13-34/h4-27H,3H2,1-2H3
InChIKeyRKTWQPCCKQNCGZ-UHFFFAOYSA-N
XLogP10.89
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine (CID 20685705) is 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine is CCN(c1ccc(F)cc1)c1ccc2c3ccc(N(c4ccccc4)c4ccc(Oc5ccccc5)cc4)cc3n(C)c2c1.
What is the InChIKey of 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine?
The InChIKey is RKTWQPCCKQNCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FN3O/c1-3-42(29-16-14-28(40)15-17-29)32-20-24-36-37-25-21-33(27-39(37)41(2)38(36)26-32)43(30-10-6-4-7-11-30)31-18-22-35(23-19-31)44-34-12-8-5-9-13-34/h4-27H,3H2,1-2H3.
What are the key properties of 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine?
2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine has a molecular weight of 577.70 g/mol, XLogP of 10.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-(4-fluorophenyl)-9-methyl-7-N-(4-phenoxyphenyl)-7-N-phenylcarbazole-2,7-diamine is sourced from PubChem (CID 20685705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).