2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C36H27N3OS — CID 138500579

IUPAC2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c(s2)-c2ccc(N(c4ccccc4)c4ccccc4)cc2C3(C)C)O1
InChIInChI=1S/C36H27N3OS/c1-24-18-25(26(22-37)23-38)19-30(40-24)15-16-31-21-34-35(41-31)32-17-14-29(20-33(32)36(34,2)3)39(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21H,1-3H3/b16-15+
InChIKeyLUFQYRDRLSZZAY-FOCLMDBBSA-N
MW549.70 g/mol
LogP9.70
Rot. Bonds5

About 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 138500579) has the molecular formula C36H27N3OS and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID138500579
Molecular FormulaC36H27N3OS
Molecular Weight549.70 g/mol
Exact Mass549.19
IUPAC Name2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c(s2)-c2ccc(N(c4ccccc4)c4ccccc4)cc2C3(C)C)O1
InChIInChI=1S/C36H27N3OS/c1-24-18-25(26(22-37)23-38)19-30(40-24)15-16-31-21-34-35(41-31)32-17-14-29(20-33(32)36(34,2)3)39(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21H,1-3H3/b16-15+
InChIKeyLUFQYRDRLSZZAY-FOCLMDBBSA-N
XLogP9.70
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 138500558
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile
CID 138500679
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961079
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile
CID 138500631
2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 139882953
2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 138500682
8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
7-[2-[4-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 91310997

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 138500579) is 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c(s2)-c2ccc(N(c4ccccc4)c4ccccc4)cc2C3(C)C)O1.
What is the InChIKey of 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is LUFQYRDRLSZZAY-FOCLMDBBSA-N. The full InChI is InChI=1S/C36H27N3OS/c1-24-18-25(26(22-37)23-38)19-30(40-24)15-16-31-21-34-35(41-31)32-17-14-29(20-33(32)36(34,2)3)39(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21H,1-3H3/b16-15+.
What are the key properties of 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 549.70 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 138500579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).