5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile

C56H42N2O4 — CID 18335703

IUPAC5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile
SMILES[C-]#[N+]c1cc2c(-c3ccc(C=C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)ccc(-c3ccc(C=C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c2cc1C#N
InChIInChI=1S/C56H42N2O4/c1-58-56-35-55-51(40-12-8-38(9-13-40)33-53(43-18-26-48(61-4)27-19-43)44-20-28-49(62-5)29-21-44)31-30-50(54(55)34-45(56)36-57)39-10-6-37(7-11-39)32-52(41-14-22-46(59-2)23-15-41)42-16-24-47(60-3)25-17-42/h6-35H,2-5H3
InChIKeyRDGRJCKRVKXFQW-UHFFFAOYSA-N
MW806.96 g/mol
LogP13.81
Rot. Bonds12

About 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile

5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile (PubChem CID 18335703) has the molecular formula C56H42N2O4 and a molecular weight of 806.96 g/mol. Its IUPAC name is 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile
PubChem CID18335703
Molecular FormulaC56H42N2O4
Molecular Weight806.96 g/mol
Exact Mass806.31
IUPAC Name5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile
SMILES[C-]#[N+]c1cc2c(-c3ccc(C=C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)ccc(-c3ccc(C=C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c2cc1C#N
InChIInChI=1S/C56H42N2O4/c1-58-56-35-55-51(40-12-8-38(9-13-40)33-53(43-18-26-48(61-4)27-19-43)44-20-28-49(62-5)29-21-44)31-30-50(54(55)34-45(56)36-57)39-10-6-37(7-11-39)32-52(41-14-22-46(59-2)23-15-41)42-16-24-47(60-3)25-17-42/h6-35H,2-5H3
InChIKeyRDGRJCKRVKXFQW-UHFFFAOYSA-N
XLogP13.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-1-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]methanol
CID 58991857
1-[2,2-bis(4-methoxyphenyl)ethenyl]-4-bromobenzene
CID 66556000
4-[(E)-2-(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]aniline
CID 122467021
N-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 54214278
9-[4-[2-(4-methoxyphenyl)-2-naphthalen-2-ylethenyl]phenyl]-10-phenylanthracene
CID 72576126
5-isocyano-7-[(Z)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]-3-[(Z)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 59962869
4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 163442886
4-[(Z)-2-(4-methoxyphenyl)-2-[4-[(E)-1-(4-methoxyphenyl)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 163788418
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
[4-[4-(hydroxymethyl)-N-[4-[(Z)-1-[4-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]phenyl]-2-[4-[(E)-2-[4-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]phenyl]-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino]phenyl]methanol
CID 159978372
[4-[2-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]-1-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]methanol
CID 58325614
1-[2,2-bis(4-methoxyphenyl)ethenyl]-3-methylbenzene
CID 162409717

Frequently Asked Questions

What is the IUPAC name of 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile?
The IUPAC name of 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile (CID 18335703) is 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile.
What is the SMILES notation for 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile?
The canonical SMILES for 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile is [C-]#[N+]c1cc2c(-c3ccc(C=C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)ccc(-c3ccc(C=C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c2cc1C#N.
What is the InChIKey of 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile?
The InChIKey is RDGRJCKRVKXFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N2O4/c1-58-56-35-55-51(40-12-8-38(9-13-40)33-53(43-18-26-48(61-4)27-19-43)44-20-28-49(62-5)29-21-44)31-30-50(54(55)34-45(56)36-57)39-10-6-37(7-11-39)32-52(41-14-22-46(59-2)23-15-41)42-16-24-47(60-3)25-17-42/h6-35H,2-5H3.
What are the key properties of 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile?
5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile has a molecular weight of 806.96 g/mol, XLogP of 13.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]-3-isocyanonaphthalene-2-carbonitrile is sourced from PubChem (CID 18335703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).