N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

C59H37FN4S — CID 90195089

IUPACN-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESFc1cccc(-n2c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)n1
InChIInChI=1S/C59H37FN4S/c60-56-20-11-21-57(61-56)64-52-34-26-41(36-50(52)58-53(64)35-33-49-46-16-7-9-18-51(46)63(59(49)58)42-14-5-2-6-15-42)40-24-29-44(30-25-40)62(43-27-22-39(23-28-43)38-12-3-1-4-13-38)45-31-32-48-47-17-8-10-19-54(47)65-55(48)37-45/h1-37H
InChIKeyYNQHLBVEJBBISA-UHFFFAOYSA-N
MW853.04 g/mol
LogP16.59
Rot. Bonds7

About N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 90195089) has the molecular formula C59H37FN4S and a molecular weight of 853.04 g/mol. Its IUPAC name is N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID90195089
Molecular FormulaC59H37FN4S
Molecular Weight853.04 g/mol
Exact Mass852.27
IUPAC NameN-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESFc1cccc(-n2c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)n1
InChIInChI=1S/C59H37FN4S/c60-56-20-11-21-57(61-56)64-52-34-26-41(36-50(52)58-53(64)35-33-49-46-16-7-9-18-51(46)63(59(49)58)42-14-5-2-6-15-42)40-24-29-44(30-25-40)62(43-27-22-39(23-28-43)38-12-3-1-4-13-38)45-31-32-48-47-17-8-10-19-54(47)65-55(48)37-45/h1-37H
InChIKeyYNQHLBVEJBBISA-UHFFFAOYSA-N
XLogP16.59
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 90195089) is N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is Fc1cccc(-n2c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)n1.
What is the InChIKey of N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is YNQHLBVEJBBISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37FN4S/c60-56-20-11-21-57(61-56)64-52-34-26-41(36-50(52)58-53(64)35-33-49-46-16-7-9-18-51(46)63(59(49)58)42-14-5-2-6-15-42)40-24-29-44(30-25-40)62(43-27-22-39(23-28-43)38-12-3-1-4-13-38)45-31-32-48-47-17-8-10-19-54(47)65-55(48)37-45/h1-37H.
What are the key properties of N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 853.04 g/mol, XLogP of 16.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 90195089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).