(E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile

C50H41N3S — CID 143793459

IUPAC(E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1ccc(-c2cc(N(c3ccc(C)cc3C)c3cccc4ccccc34)cc(N(c3ccc(C)cc3C)c3cccc4ccccc34)c2)s1
InChIInChI=1S/C50H41N3S/c1-33-20-23-46(36(4)26-33)52(48-18-10-14-38-12-6-8-16-44(38)48)41-29-40(50-25-22-43(54-50)28-35(3)32-51)30-42(31-41)53(47-24-21-34(2)27-37(47)5)49-19-11-15-39-13-7-9-17-45(39)49/h6-31H,1-5H3/b35-28+
InChIKeyFJOZQVHEPZFYLO-AWQADKOQSA-N
MW715.97 g/mol
LogP14.82
Rot. Bonds8

About (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile

(E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 143793459) has the molecular formula C50H41N3S and a molecular weight of 715.97 g/mol. Its IUPAC name is (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
PubChem CID143793459
Molecular FormulaC50H41N3S
Molecular Weight715.97 g/mol
Exact Mass715.30
IUPAC Name(E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1ccc(-c2cc(N(c3ccc(C)cc3C)c3cccc4ccccc34)cc(N(c3ccc(C)cc3C)c3cccc4ccccc34)c2)s1
InChIInChI=1S/C50H41N3S/c1-33-20-23-46(36(4)26-33)52(48-18-10-14-38-12-6-8-16-44(38)48)41-29-40(50-25-22-43(54-50)28-35(3)32-51)30-42(31-41)53(47-24-21-34(2)27-37(47)5)49-19-11-15-39-13-7-9-17-45(39)49/h6-31H,1-5H3/b35-28+
InChIKeyFJOZQVHEPZFYLO-AWQADKOQSA-N
XLogP14.82
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.97
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 143793361
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile
CID 143793396
(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253724
6-methyl-N-[2-methyl-4-[3-methyl-4-(N-(6-methylnaphthalen-1-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 67816340
N-[4-[4-[6-[4-[4-(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]phenyl]anthracen-2-yl]phenyl]phenyl]-N-(3,4-dimethylphenyl)naphthalen-1-amine;N-(2,4-dimethylphenyl)-N-[4-[4-[6-[4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]phenyl]anthracen-2-yl]phenyl]phenyl]-2,4-dimethylaniline
CID 160901094
N-[4-(4-methylphenyl)phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 70891308
(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123219950
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 88940070
N-(2,4-dimethylphenyl)-2,4-dimethyl-N-phenylaniline
CID 86720787
2-[[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 177465509
1-N,1-N,2-N,2-N-tetrakis(2,4-dimethylphenyl)benzene-1,2-diamine
CID 11813371

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 143793459) is (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile is C/C(C#N)=C\c1ccc(-c2cc(N(c3ccc(C)cc3C)c3cccc4ccccc34)cc(N(c3ccc(C)cc3C)c3cccc4ccccc34)c2)s1.
What is the InChIKey of (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is FJOZQVHEPZFYLO-AWQADKOQSA-N. The full InChI is InChI=1S/C50H41N3S/c1-33-20-23-46(36(4)26-33)52(48-18-10-14-38-12-6-8-16-44(38)48)41-29-40(50-25-22-43(54-50)28-35(3)32-51)30-42(31-41)53(47-24-21-34(2)27-37(47)5)49-19-11-15-39-13-7-9-17-45(39)49/h6-31H,1-5H3/b35-28+.
What are the key properties of (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile?
(E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 715.97 g/mol, XLogP of 14.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3,5-bis(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 143793459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).