2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile

C37H30N4S — CID 138500752

IUPAC2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile
SMILESCc1cc(N(c2ccc(-c3ccccc3)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C(C#N)C#N)sc2-3)cc(C)c1C
InChIInChI=1S/C37H30N4S/c1-23-15-30(16-24(2)25(23)3)41(29-13-11-28(12-14-29)27-9-7-6-8-10-27)31-18-33-35(40-22-31)36-34(37(33,4)5)19-32(42-36)17-26(20-38)21-39/h6-19,22H,1-5H3
InChIKeyFHAWFDRPOMUJMA-UHFFFAOYSA-N
MW562.74 g/mol
LogP9.94
Rot. Bonds5

About 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile

2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile (PubChem CID 138500752) has the molecular formula C37H30N4S and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile
PubChem CID138500752
Molecular FormulaC37H30N4S
Molecular Weight562.74 g/mol
Exact Mass562.22
IUPAC Name2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile
SMILESCc1cc(N(c2ccc(-c3ccccc3)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C(C#N)C#N)sc2-3)cc(C)c1C
InChIInChI=1S/C37H30N4S/c1-23-15-30(16-24(2)25(23)3)41(29-13-11-28(12-14-29)27-9-7-6-8-10-27)31-18-33-35(40-22-31)36-34(37(33,4)5)19-32(42-36)17-26(20-38)21-39/h6-19,22H,1-5H3
InChIKeyFHAWFDRPOMUJMA-UHFFFAOYSA-N
XLogP9.94
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

(Z)-3-[4,4-dimethyl-6-(4-methyl-N-(4-phenylphenyl)anilino)indeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[4,4-dimethyl-6-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)indeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;(Z)-2-isocyano-3-[6'-(4-methyl-N-(4-methylphenyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile;(Z)-2-isocyano-3-[6'-(N-naphthalen-2-ylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile;(Z)-2-isocyano-3-[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile
CID 158754583
2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500720
2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500693
2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile
CID 138500679
(6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione
CID 138500664
5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione
CID 138500776
2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 171922430
2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500441
2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 138500682
2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
CID 138500721
(Z)-3-[7,7-dimethyl-10-[4-(N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid
CID 159600266
2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 147205390

Frequently Asked Questions

What is the IUPAC name of 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile (CID 138500752) is 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile is Cc1cc(N(c2ccc(-c3ccccc3)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C(C#N)C#N)sc2-3)cc(C)c1C.
What is the InChIKey of 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile?
The InChIKey is FHAWFDRPOMUJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4S/c1-23-15-30(16-24(2)25(23)3)41(29-13-11-28(12-14-29)27-9-7-6-8-10-27)31-18-33-35(40-22-31)36-34(37(33,4)5)19-32(42-36)17-26(20-38)21-39/h6-19,22H,1-5H3.
What are the key properties of 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile?
2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile has a molecular weight of 562.74 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7,7-dimethyl-10-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 138500752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).