(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile

C34H18N4 — CID 140815733

IUPAC(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc2cc3cc(-c4ccccc4)c(/C=C(\C#N)[N+]#[C-])cc3cc2cc1-c1ccccc1
InChIInChI=1S/C34H18N4/c1-37-31(21-35)17-29-15-25-13-28-20-34(24-11-7-4-8-12-24)30(18-32(22-36)38-2)16-26(28)14-27(25)19-33(29)23-9-5-3-6-10-23/h3-20H/b31-17-,32-18+
InChIKeyZAGCFLMZTWAVRZ-XEUGNBHESA-N
MW482.55 g/mol
LogP8.89
Rot. Bonds4

About (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 140815733) has the molecular formula C34H18N4 and a molecular weight of 482.55 g/mol. Its IUPAC name is (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile
PubChem CID140815733
Molecular FormulaC34H18N4
Molecular Weight482.55 g/mol
Exact Mass482.15
IUPAC Name(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc2cc3cc(-c4ccccc4)c(/C=C(\C#N)[N+]#[C-])cc3cc2cc1-c1ccccc1
InChIInChI=1S/C34H18N4/c1-37-31(21-35)17-29-15-25-13-28-20-34(24-11-7-4-8-12-24)30(18-32(22-36)38-2)16-26(28)14-27(25)19-33(29)23-9-5-3-6-10-23/h3-20H/b31-17-,32-18+
InChIKeyZAGCFLMZTWAVRZ-XEUGNBHESA-N
XLogP8.89
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
CID 23399237
(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 168853168
3-azulen-1-yl-2-phenylprop-2-enenitrile
CID 141486113
3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile
CID 91501383
(Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
CID 155609931
2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile
CID 155655323
3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate
CID 169275668
1,4,8,11-tetraphenylpentacene
CID 102295223
(Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile
CID 140752795
2-cyano-3-(2-phenylphenyl)prop-2-enethioamide
CID 176980475
(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 123586284
(E)-3-[2-[(Z)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-bis(sulfanylidene)quinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123387525

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile (CID 140815733) is (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc2cc3cc(-c4ccccc4)c(/C=C(\C#N)[N+]#[C-])cc3cc2cc1-c1ccccc1.
What is the InChIKey of (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is ZAGCFLMZTWAVRZ-XEUGNBHESA-N. The full InChI is InChI=1S/C34H18N4/c1-37-31(21-35)17-29-15-25-13-28-20-34(24-11-7-4-8-12-24)30(18-32(22-36)38-2)16-26(28)14-27(25)19-33(29)23-9-5-3-6-10-23/h3-20H/b31-17-,32-18+.
What are the key properties of (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 482.55 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 140815733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).