12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one

C25H24N4OS — CID 3552128

IUPAC12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one
SMILESCc1ccccc1-n1c(=O)c2c(n3c(=S)[nH]nc13)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C25H24N4OS/c1-16-9-3-6-12-19(16)28-22(30)20-21(29-23(28)26-27-24(29)31)18-11-5-4-10-17(18)15-25(20)13-7-2-8-14-25/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,27,31)
InChIKeyLYDHZJRDJVHOIQ-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.28
Rot. Bonds1

About 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one

12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one (PubChem CID 3552128) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one
PubChem CID3552128
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one
SMILESCc1ccccc1-n1c(=O)c2c(n3c(=S)[nH]nc13)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C25H24N4OS/c1-16-9-3-6-12-19(16)28-22(30)20-21(29-23(28)26-27-24(29)31)18-11-5-4-10-17(18)15-25(20)13-7-2-8-14-25/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,27,31)
InChIKeyLYDHZJRDJVHOIQ-UHFFFAOYSA-N
XLogP5.28
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one with MolForge

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Related Compounds

12-phenylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one
CID 1070552
12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
CID 3763694
(5R)-5-ethyl-5-methyl-3-(2-methylphenyl)-1,6-dihydrobenzo[h]quinazoline-2,4-dione
CID 26823784
ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate
CID 1265313
2-phenylspiro[1,5-dihydrobenzo[g]indazole-4,1'-cyclohexane]-3-one
CID 910003
2-hydrazinyl-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 1359211
3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 1212774
N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide
CID 5004850
2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 3768284
12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one
CID 650929
12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
CID 53301980
2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 4978747

Frequently Asked Questions

What is the IUPAC name of 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one?
The IUPAC name of 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one (CID 3552128) is 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one.
What is the SMILES notation for 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one?
The canonical SMILES for 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one is Cc1ccccc1-n1c(=O)c2c(n3c(=S)[nH]nc13)-c1ccccc1CC21CCCCC1.
What is the InChIKey of 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one?
The InChIKey is LYDHZJRDJVHOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-16-9-3-6-12-19(16)28-22(30)20-21(29-23(28)26-27-24(29)31)18-11-5-4-10-17(18)15-25(20)13-7-2-8-14-25/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,27,31).
What are the key properties of 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one?
12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one has a molecular weight of 428.56 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methylphenyl)-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one is sourced from PubChem (CID 3552128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).