N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

C47H30FN3S — CID 90195054

IUPACN-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESFc1cccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)sc5ccccc56)cc4)ccc32)n1
InChIInChI=1S/C47H30FN3S/c48-46-15-8-16-47(49-46)51-42-13-6-4-11-38(42)41-29-34(21-28-43(41)51)33-19-24-36(25-20-33)50(35-22-17-32(18-23-35)31-9-2-1-3-10-31)37-26-27-40-39-12-5-7-14-44(39)52-45(40)30-37/h1-30H
InChIKeyZMRFHEBGQPMLND-UHFFFAOYSA-N
MW687.84 g/mol
LogP13.49
Rot. Bonds6

About N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 90195054) has the molecular formula C47H30FN3S and a molecular weight of 687.84 g/mol. Its IUPAC name is N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID90195054
Molecular FormulaC47H30FN3S
Molecular Weight687.84 g/mol
Exact Mass687.21
IUPAC NameN-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESFc1cccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)sc5ccccc56)cc4)ccc32)n1
InChIInChI=1S/C47H30FN3S/c48-46-15-8-16-47(49-46)51-42-13-6-4-11-38(42)41-29-34(21-28-43(41)51)33-19-24-36(25-20-33)50(35-22-17-32(18-23-35)31-9-2-1-3-10-31)37-26-27-40-39-12-5-7-14-44(39)52-45(40)30-37/h1-30H
InChIKeyZMRFHEBGQPMLND-UHFFFAOYSA-N
XLogP13.49
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 90195054) is N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is Fc1cccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)sc5ccccc56)cc4)ccc32)n1.
What is the InChIKey of N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is ZMRFHEBGQPMLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30FN3S/c48-46-15-8-16-47(49-46)51-42-13-6-4-11-38(42)41-29-34(21-28-43(41)51)33-19-24-36(25-20-33)50(35-22-17-32(18-23-35)31-9-2-1-3-10-31)37-26-27-40-39-12-5-7-14-44(39)52-45(40)30-37/h1-30H.
What are the key properties of N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 687.84 g/mol, XLogP of 13.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 90195054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).