4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile

C41H36N4 — CID 140745870

IUPAC4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile
SMILES[C-]#[N+]c1c(C#N)c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c(C(C)(C)C)c1[N+]#[C-]
InChIInChI=1S/C41H36N4/c1-40(2,3)35-36(41(4,5)6)39(34(27-42)37(43-7)38(35)44-8)45(32-23-19-30(20-24-32)28-15-11-9-12-16-28)33-25-21-31(22-26-33)29-17-13-10-14-18-29/h9-26H,1-6H3
InChIKeyZPGGEBKLXMUCNH-UHFFFAOYSA-N
MW584.77 g/mol
LogP12.06
Rot. Bonds5

About 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile

4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile (PubChem CID 140745870) has the molecular formula C41H36N4 and a molecular weight of 584.77 g/mol. Its IUPAC name is 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile.

Molecular Properties

Compound Name4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile
PubChem CID140745870
Molecular FormulaC41H36N4
Molecular Weight584.77 g/mol
Exact Mass584.29
IUPAC Name4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile
SMILES[C-]#[N+]c1c(C#N)c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c(C(C)(C)C)c1[N+]#[C-]
InChIInChI=1S/C41H36N4/c1-40(2,3)35-36(41(4,5)6)39(34(27-42)37(43-7)38(35)44-8)45(32-23-19-30(20-24-32)28-15-11-9-12-16-28)33-25-21-31(22-26-33)29-17-13-10-14-18-29/h9-26H,1-6H3
InChIKeyZPGGEBKLXMUCNH-UHFFFAOYSA-N
XLogP12.06
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 512.06
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

2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590
1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile
CID 140745822
3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 122374370
1,1,3,3-tetrafluoro-2,2-dimethyl-4,7-bis(4-phenyl-N-(4-phenylphenyl)anilino)indene-5,6-dicarbonitrile
CID 122609805
4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile
CID 140917277
6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile
CID 140745835
10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140704970
1-N,1-N,4-N-tris(4-phenylphenyl)-4-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 89266505
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline;4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159709491
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 58876469

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile?
The IUPAC name of 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile (CID 140745870) is 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile.
What is the SMILES notation for 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile?
The canonical SMILES for 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile is [C-]#[N+]c1c(C#N)c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c(C(C)(C)C)c1[N+]#[C-].
What is the InChIKey of 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile?
The InChIKey is ZPGGEBKLXMUCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4/c1-40(2,3)35-36(41(4,5)6)39(34(27-42)37(43-7)38(35)44-8)45(32-23-19-30(20-24-32)28-15-11-9-12-16-28)33-25-21-31(22-26-33)29-17-13-10-14-18-29/h9-26H,1-6H3.
What are the key properties of 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile?
4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile has a molecular weight of 584.77 g/mol, XLogP of 12.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile is sourced from PubChem (CID 140745870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).