(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C34H28ClN3OS — CID 6177866

IUPAC(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1ccc(-n2c(C)cc(/C=c3\sc4n(c3=O)C(c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)c2C)cc1
InChIInChI=1S/C34H28ClN3OS/c1-20-12-15-25(16-13-20)37-21(2)18-24(22(37)3)19-30-33(39)38-32(27-10-6-7-11-29(27)35)28-17-14-23-8-4-5-9-26(23)31(28)36-34(38)40-30/h4-13,15-16,18-19,32H,14,17H2,1-3H3/b30-19-
InChIKeyBQMDNUQQNGJRGP-FSGOGVSDSA-N
MW562.14 g/mol
LogP6.69
Rot. Bonds3

About (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 6177866) has the molecular formula C34H28ClN3OS and a molecular weight of 562.14 g/mol. Its IUPAC name is (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID6177866
Molecular FormulaC34H28ClN3OS
Molecular Weight562.14 g/mol
Exact Mass561.16
IUPAC Name(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1ccc(-n2c(C)cc(/C=c3\sc4n(c3=O)C(c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)c2C)cc1
InChIInChI=1S/C34H28ClN3OS/c1-20-12-15-25(16-13-20)37-21(2)18-24(22(37)3)19-30-33(39)38-32(27-10-6-7-11-29(27)35)28-17-14-23-8-4-5-9-26(23)31(28)36-34(38)40-30/h4-13,15-16,18-19,32H,14,17H2,1-3H3/b30-19-
InChIKeyBQMDNUQQNGJRGP-FSGOGVSDSA-N
XLogP6.69
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.14
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4256790
(11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531151
(11R,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538762
(14E)-11-(4-bromophenyl)-14-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 11839115
(11R)-11-(4-bromophenyl)-14-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129442614
14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4318349
(11S,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539059
(14Z)-11-(2-chlorophenyl)-14-[(2-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6311615
(11S,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531140
(11S,14E)-14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531194
11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23803762
(11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443142

Frequently Asked Questions

What is the IUPAC name of (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6177866) is (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1ccc(-n2c(C)cc(/C=c3\sc4n(c3=O)C(c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)c2C)cc1.
What is the InChIKey of (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is BQMDNUQQNGJRGP-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H28ClN3OS/c1-20-12-15-25(16-13-20)37-21(2)18-24(22(37)3)19-30-33(39)38-32(27-10-6-7-11-29(27)35)28-17-14-23-8-4-5-9-26(23)31(28)36-34(38)40-30/h4-13,15-16,18-19,32H,14,17H2,1-3H3/b30-19-.
What are the key properties of (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 562.14 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 6177866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).