7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile

C90H70N6 — CID 158580112

IUPAC7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
SMILESCc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c(C#N)c5ccc(C(C)(C)C)cc5c4c3)cc2)c2cccc3ccccc23)cc1.[C-]#[N+]c1c(C#N)c2cc(C(C)(C)C)ccc2c2ccc(C=Cc3ccc(N(c4ccc(C)cc4)c4cccc5ccccc45)cc3)cc12
InChIInChI=1S/2C45H35N3/c1-30-13-21-35(22-14-30)48(43-12-8-10-33-9-6-7-11-37(33)43)36-23-17-31(18-24-36)15-16-32-19-25-39-38-26-20-34(45(2,3)4)28-40(38)42(29-46)44(47-5)41(39)27-32;1-30-12-20-35(21-13-30)48(44-11-7-9-33-8-5-6-10-37(33)44)36-22-16-31(17-23-36)14-15-32-18-24-38-40(26-32)41-27-34(45(2,3)4)19-25-39(41)43(29-47)42(38)28-46/h6-28H,1-4H3;5-27H,1-4H3
InChIKeyHTDLQYFVHHMQRW-UHFFFAOYSA-N
MW1235.59 g/mol
LogP24.95
Rot. Bonds10

About 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile

7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile (PubChem CID 158580112) has the molecular formula C90H70N6 and a molecular weight of 1235.59 g/mol. Its IUPAC name is 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile.

Molecular Properties

Compound Name7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
PubChem CID158580112
Molecular FormulaC90H70N6
Molecular Weight1235.59 g/mol
Exact Mass1234.57
IUPAC Name7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
SMILESCc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c(C#N)c5ccc(C(C)(C)C)cc5c4c3)cc2)c2cccc3ccccc23)cc1.[C-]#[N+]c1c(C#N)c2cc(C(C)(C)C)ccc2c2ccc(C=Cc3ccc(N(c4ccc(C)cc4)c4cccc5ccccc45)cc3)cc12
InChIInChI=1S/2C45H35N3/c1-30-13-21-35(22-14-30)48(43-12-8-10-33-9-6-7-11-37(33)43)36-23-17-31(18-24-36)15-16-32-19-25-39-38-26-20-34(45(2,3)4)28-40(38)42(29-46)44(47-5)41(39)27-32;1-30-12-20-35(21-13-30)48(44-11-7-9-33-8-5-6-10-37(33)44)36-22-16-31(17-23-36)14-15-32-18-24-38-40(26-32)41-27-34(45(2,3)4)19-25-39(41)43(29-47)42(38)28-46/h6-28H,1-4H3;5-27H,1-4H3
InChIKeyHTDLQYFVHHMQRW-UHFFFAOYSA-N
XLogP24.95
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.59
LogP ≤ 524.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile with MolForge

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Related Compounds

10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 20801884
3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile
CID 58389753
10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576513
2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372318
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
2-(diethoxyphosphorylmethyl)anthracene-9,10-dicarbonitrile;10-isocyano-3-[2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile;4-(N-naphthalen-1-ylanilino)benzaldehyde
CID 160717897
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)naphthalen-1-amine
CID 89068086
N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 91133067
2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576500
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 153112763

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The IUPAC name of 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile (CID 158580112) is 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile.
What is the SMILES notation for 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The canonical SMILES for 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile is Cc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c(C#N)c5ccc(C(C)(C)C)cc5c4c3)cc2)c2cccc3ccccc23)cc1.[C-]#[N+]c1c(C#N)c2cc(C(C)(C)C)ccc2c2ccc(C=Cc3ccc(N(c4ccc(C)cc4)c4cccc5ccccc45)cc3)cc12.
What is the InChIKey of 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The InChIKey is HTDLQYFVHHMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H35N3/c1-30-13-21-35(22-14-30)48(43-12-8-10-33-9-6-7-11-37(33)43)36-23-17-31(18-24-36)15-16-32-19-25-39-38-26-20-34(45(2,3)4)28-40(38)42(29-46)44(47-5)41(39)27-32;1-30-12-20-35(21-13-30)48(44-11-7-9-33-8-5-6-10-37(33)44)36-22-16-31(17-23-36)14-15-32-18-24-38-40(26-32)41-27-34(45(2,3)4)19-25-39(41)43(29-47)42(38)28-46/h6-28H,1-4H3;5-27H,1-4H3.
What are the key properties of 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile has a molecular weight of 1235.59 g/mol, XLogP of 24.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile is sourced from PubChem (CID 158580112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).