N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine

C43H31FN2OS — CID 166957107

IUPACN-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine
SMILESC=C/C=C(\C=C/N(c1ccc2c(c1)c1ccccc1n2-c1ccc(F)cc1)c1cccc2oc3ccccc3c12)Sc1ccccc1C
InChIInChI=1S/C43H31FN2OS/c1-3-11-33(48-42-19-9-4-12-29(42)2)26-27-45(39-16-10-18-41-43(39)35-14-6-8-17-40(35)47-41)32-24-25-38-36(28-32)34-13-5-7-15-37(34)46(38)31-22-20-30(44)21-23-31/h3-28H,1H2,2H3/b27-26-,33-11+
InChIKeyGGNTVFGRHJLPHM-PGJMOPTGSA-N
MW642.80 g/mol
LogP12.64
Rot. Bonds8

About N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine

N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine (PubChem CID 166957107) has the molecular formula C43H31FN2OS and a molecular weight of 642.80 g/mol. Its IUPAC name is N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine.

Molecular Properties

Compound NameN-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine
PubChem CID166957107
Molecular FormulaC43H31FN2OS
Molecular Weight642.80 g/mol
Exact Mass642.21
IUPAC NameN-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine
SMILESC=C/C=C(\C=C/N(c1ccc2c(c1)c1ccccc1n2-c1ccc(F)cc1)c1cccc2oc3ccccc3c12)Sc1ccccc1C
InChIInChI=1S/C43H31FN2OS/c1-3-11-33(48-42-19-9-4-12-29(42)2)26-27-45(39-16-10-18-41-43(39)35-14-6-8-17-40(35)47-41)32-24-25-38-36(28-32)34-13-5-7-15-37(34)46(38)31-22-20-30(44)21-23-31/h3-28H,1H2,2H3/b27-26-,33-11+
InChIKeyGGNTVFGRHJLPHM-PGJMOPTGSA-N
XLogP12.64
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine?
The IUPAC name of N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine (CID 166957107) is N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine.
What is the SMILES notation for N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine?
The canonical SMILES for N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine is C=C/C=C(\C=C/N(c1ccc2c(c1)c1ccccc1n2-c1ccc(F)cc1)c1cccc2oc3ccccc3c12)Sc1ccccc1C.
What is the InChIKey of N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine?
The InChIKey is GGNTVFGRHJLPHM-PGJMOPTGSA-N. The full InChI is InChI=1S/C43H31FN2OS/c1-3-11-33(48-42-19-9-4-12-29(42)2)26-27-45(39-16-10-18-41-43(39)35-14-6-8-17-40(35)47-41)32-24-25-38-36(28-32)34-13-5-7-15-37(34)46(38)31-22-20-30(44)21-23-31/h3-28H,1H2,2H3/b27-26-,33-11+.
What are the key properties of N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine?
N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine has a molecular weight of 642.80 g/mol, XLogP of 12.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine is sourced from PubChem (CID 166957107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).