(11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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

C44H32N4O4S — CID 124597188

IUPAC(11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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
SMILESCOc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(-c5ccccc5)n(-c5ccc([N+](=O)[O-])cc5)c4-c4ccccc4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C44H32N4O4S/c1-52-38-19-11-10-18-35(38)42-36-25-20-28-12-8-9-17-34(28)40(36)45-44-47(42)43(49)39(53-44)27-31-26-37(29-13-4-2-5-14-29)46(41(31)30-15-6-3-7-16-30)32-21-23-33(24-22-32)48(50)51/h2-19,21-24,26-27,42H,20,25H2,1H3/b39-27+/t42-/m0/s1
InChIKeyZOJYUJBFCGXDRJ-PSANAXBTSA-N
MW712.83 g/mol
LogP8.36
Rot. Bonds7

About (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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

(11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 124597188) has the molecular formula C44H32N4O4S and a molecular weight of 712.83 g/mol. Its IUPAC name is (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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(11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 CID124597188
Molecular FormulaC44H32N4O4S
Molecular Weight712.83 g/mol
Exact Mass712.21
IUPAC Name(11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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
SMILESCOc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(-c5ccccc5)n(-c5ccc([N+](=O)[O-])cc5)c4-c4ccccc4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C44H32N4O4S/c1-52-38-19-11-10-18-35(38)42-36-25-20-28-12-8-9-17-34(28)40(36)45-44-47(42)43(49)39(53-44)27-31-26-37(29-13-4-2-5-14-29)46(41(31)30-15-6-3-7-16-30)32-21-23-33(24-22-32)48(50)51/h2-19,21-24,26-27,42H,20,25H2,1H3/b39-27+/t42-/m0/s1
InChIKeyZOJYUJBFCGXDRJ-PSANAXBTSA-N
XLogP8.36
TPSA91.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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

(11R,14E)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 124597828
(11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-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 124597820
(11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-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 124597823
(14E)-14-[(2-hydroxyphenyl)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 6032695
(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
(11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538736
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
(11S,14E)-14-[(2-hydroxy-3-methoxyphenyl)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 2277172
(11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]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 124597168
(11R,14Z)-14-[(3-bromo-4-methoxyphenyl)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 124631073
(11R,14Z)-11-(2-methoxyphenyl)-14-[[5-(2-nitrophenyl)furan-2-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 124581413
(11S,14E)-14-[[5-(4-chloro-3-nitrophenyl)furan-2-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 124538664

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 124597188) is (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(-c5ccccc5)n(-c5ccc([N+](=O)[O-])cc5)c4-c4ccccc4)c(=O)n31)c1ccccc1CC2.
What is the InChIKey of (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 ZOJYUJBFCGXDRJ-PSANAXBTSA-N. The full InChI is InChI=1S/C44H32N4O4S/c1-52-38-19-11-10-18-35(38)42-36-25-20-28-12-8-9-17-34(28)40(36)45-44-47(42)43(49)39(53-44)27-31-26-37(29-13-4-2-5-14-29)46(41(31)30-15-6-3-7-16-30)32-21-23-33(24-22-32)48(50)51/h2-19,21-24,26-27,42H,20,25H2,1H3/b39-27+/t42-/m0/s1.
What are the key properties of (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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?
(11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 712.83 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-11-(2-methoxyphenyl)-14-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-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 124597188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).