2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile

C32H20FN3 — CID 140701583

IUPAC2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
SMILES[C-]#[N+]c1cc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc(C#N)c1F
InChIInChI=1S/C32H20FN3/c1-35-31-21-30(20-27(22-34)32(31)33)36(28-16-8-14-25(18-28)23-10-4-2-5-11-23)29-17-9-15-26(19-29)24-12-6-3-7-13-24/h2-21H
InChIKeyRVQIZZHAKRGHDS-UHFFFAOYSA-N
MW465.53 g/mol
LogP9.05
Rot. Bonds5

About 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile

2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile (PubChem CID 140701583) has the molecular formula C32H20FN3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
PubChem CID140701583
Molecular FormulaC32H20FN3
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
SMILES[C-]#[N+]c1cc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc(C#N)c1F
InChIInChI=1S/C32H20FN3/c1-35-31-21-30(20-27(22-34)32(31)33)36(28-16-8-14-25(18-28)23-10-4-2-5-11-23)29-17-9-15-26(19-29)24-12-6-3-7-13-24/h2-21H
InChIKeyRVQIZZHAKRGHDS-UHFFFAOYSA-N
XLogP9.05
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
N-phenyl-3-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline
CID 166591076
2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
CID 123596367
5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 159867701
6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile
CID 157427097
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701433
2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
CID 140701413
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile?
The IUPAC name of 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile (CID 140701583) is 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile.
What is the SMILES notation for 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile?
The canonical SMILES for 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile is [C-]#[N+]c1cc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile?
The InChIKey is RVQIZZHAKRGHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20FN3/c1-35-31-21-30(20-27(22-34)32(31)33)36(28-16-8-14-25(18-28)23-10-4-2-5-11-23)29-17-9-15-26(19-29)24-12-6-3-7-13-24/h2-21H.
What are the key properties of 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile?
2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile has a molecular weight of 465.53 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile is sourced from PubChem (CID 140701583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).