2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile

C42H32N4OS — CID 138500708

IUPAC2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c(cn2)-c2sc(/C=C/C4=CC(=C(C#N)C#N)C=C(c5ccccc5)O4)cc2C3(C)C)cc1
InChIInChI=1S/C42H32N4OS/c1-27-10-14-32(15-11-27)46(33-16-12-28(2)13-17-33)40-23-37-36(26-45-40)41-38(42(37,3)4)22-35(48-41)19-18-34-20-30(31(24-43)25-44)21-39(47-34)29-8-6-5-7-9-29/h5-23,26H,1-4H3/b19-18+
InChIKeySYBXJRGCVXRADO-VHEBQXMUSA-N
MW640.81 g/mol
LogP10.85
Rot. Bonds6

About 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile (PubChem CID 138500708) has the molecular formula C42H32N4OS and a molecular weight of 640.81 g/mol. Its IUPAC name is 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
PubChem CID138500708
Molecular FormulaC42H32N4OS
Molecular Weight640.81 g/mol
Exact Mass640.23
IUPAC Name2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c(cn2)-c2sc(/C=C/C4=CC(=C(C#N)C#N)C=C(c5ccccc5)O4)cc2C3(C)C)cc1
InChIInChI=1S/C42H32N4OS/c1-27-10-14-32(15-11-27)46(33-16-12-28(2)13-17-33)40-23-37-36(26-45-40)41-38(42(37,3)4)22-35(48-41)19-18-34-20-30(31(24-43)25-44)21-39(47-34)29-8-6-5-7-9-29/h5-23,26H,1-4H3/b19-18+
InChIKeySYBXJRGCVXRADO-VHEBQXMUSA-N
XLogP10.85
TPSA72.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile (CID 138500708) is 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile is Cc1ccc(N(c2ccc(C)cc2)c2cc3c(cn2)-c2sc(/C=C/C4=CC(=C(C#N)C#N)C=C(c5ccccc5)O4)cc2C3(C)C)cc1.
What is the InChIKey of 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?
The InChIKey is SYBXJRGCVXRADO-VHEBQXMUSA-N. The full InChI is InChI=1S/C42H32N4OS/c1-27-10-14-32(15-11-27)46(33-16-12-28(2)13-17-33)40-23-37-36(26-45-40)41-38(42(37,3)4)22-35(48-41)19-18-34-20-30(31(24-43)25-44)21-39(47-34)29-8-6-5-7-9-29/h5-23,26H,1-4H3/b19-18+.
What are the key properties of 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile has a molecular weight of 640.81 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 138500708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).