2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine

C39H30FN3S — CID 23593192

IUPAC2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine
SMILESCc1ccc2sc3ccc(N(c4ccccc4)c4ccc5c6ccc(N(C)c7ccc(F)cc7)cc6n(C)c5c4)cc3c2c1
InChIInChI=1S/C39H30FN3S/c1-25-9-19-38-34(21-25)35-22-30(16-20-39(35)44-38)43(28-7-5-4-6-8-28)31-15-18-33-32-17-14-29(23-36(32)42(3)37(33)24-31)41(2)27-12-10-26(40)11-13-27/h4-24H,1-3H3
InChIKeyYJQVDJIMCFXUNV-UHFFFAOYSA-N
MW591.76 g/mol
LogP11.38
Rot. Bonds5

About 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine

2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine (PubChem CID 23593192) has the molecular formula C39H30FN3S and a molecular weight of 591.76 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine
PubChem CID23593192
Molecular FormulaC39H30FN3S
Molecular Weight591.76 g/mol
Exact Mass591.21
IUPAC Name2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine
SMILESCc1ccc2sc3ccc(N(c4ccccc4)c4ccc5c6ccc(N(C)c7ccc(F)cc7)cc6n(C)c5c4)cc3c2c1
InChIInChI=1S/C39H30FN3S/c1-25-9-19-38-34(21-25)35-22-30(16-20-39(35)44-38)43(28-7-5-4-6-8-28)31-15-18-33-32-17-14-29(23-36(32)42(3)37(33)24-31)41(2)27-12-10-26(40)11-13-27/h4-24H,1-3H3
InChIKeyYJQVDJIMCFXUNV-UHFFFAOYSA-N
XLogP11.38
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine (CID 23593192) is 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine is Cc1ccc2sc3ccc(N(c4ccccc4)c4ccc5c6ccc(N(C)c7ccc(F)cc7)cc6n(C)c5c4)cc3c2c1.
What is the InChIKey of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine?
The InChIKey is YJQVDJIMCFXUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30FN3S/c1-25-9-19-38-34(21-25)35-22-30(16-20-39(35)44-38)43(28-7-5-4-6-8-28)31-15-18-33-32-17-14-29(23-36(32)42(3)37(33)24-31)41(2)27-12-10-26(40)11-13-27/h4-24H,1-3H3.
What are the key properties of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine?
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine has a molecular weight of 591.76 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine is sourced from PubChem (CID 23593192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).