12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

C41H28N2OS — CID 147228869

IUPAC12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESCc1cc(N2c3ccccc3-c3cccc4cccc2c34)c(C)cc1-c1ccc2cccc3c2c1SN(c1ccccc1)C3=O
InChIInChI=1S/C41H28N2OS/c1-25-24-37(42-35-19-7-6-16-30(35)31-17-8-11-27-13-10-20-36(42)38(27)31)26(2)23-34(25)32-22-21-28-12-9-18-33-39(28)40(32)45-43(41(33)44)29-14-4-3-5-15-29/h3-24H,1-2H3
InChIKeyCIMWWQJLXIMMNC-UHFFFAOYSA-N
MW596.76 g/mol
LogP11.39
Rot. Bonds3

About 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (PubChem CID 147228869) has the molecular formula C41H28N2OS and a molecular weight of 596.76 g/mol. Its IUPAC name is 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.

Molecular Properties

Compound Name12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
PubChem CID147228869
Molecular FormulaC41H28N2OS
Molecular Weight596.76 g/mol
Exact Mass596.19
IUPAC Name12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESCc1cc(N2c3ccccc3-c3cccc4cccc2c34)c(C)cc1-c1ccc2cccc3c2c1SN(c1ccccc1)C3=O
InChIInChI=1S/C41H28N2OS/c1-25-24-37(42-35-19-7-6-16-30(35)31-17-8-11-27-13-10-20-36(42)38(27)31)26(2)23-34(25)32-22-21-28-12-9-18-33-39(28)40(32)45-43(41(33)44)29-14-4-3-5-15-29/h3-24H,1-2H3
InChIKeyCIMWWQJLXIMMNC-UHFFFAOYSA-N
XLogP11.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The IUPAC name of 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (CID 147228869) is 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.
What is the SMILES notation for 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The canonical SMILES for 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is Cc1cc(N2c3ccccc3-c3cccc4cccc2c34)c(C)cc1-c1ccc2cccc3c2c1SN(c1ccccc1)C3=O.
What is the InChIKey of 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The InChIKey is CIMWWQJLXIMMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2OS/c1-25-24-37(42-35-19-7-6-16-30(35)31-17-8-11-27-13-10-20-36(42)38(27)31)26(2)23-34(25)32-22-21-28-12-9-18-33-39(28)40(32)45-43(41(33)44)29-14-4-3-5-15-29/h3-24H,1-2H3.
What are the key properties of 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one has a molecular weight of 596.76 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-2,5-dimethylphenyl]-3-phenyl-2-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is sourced from PubChem (CID 147228869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).