12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]

C31H28N4O2S2 — CID 10840457

IUPAC12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)C1=C(S2)N(Cc2ccccc2)C2(CCCC2)S1
InChIInChI=1S/C31H28N4O2S2/c1-21-26-27(23-14-16-25(17-15-23)35(36)37)28-30(38-29(26)34(32-21)24-12-6-3-7-13-24)33(20-22-10-4-2-5-11-22)31(39-28)18-8-9-19-31/h2-7,10-17,27H,8-9,18-20H2,1H3
InChIKeySXFRVKTZVZKTLF-UHFFFAOYSA-N
MW552.73 g/mol
LogP8.01
Rot. Bonds5

About 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]

12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane] (PubChem CID 10840457) has the molecular formula C31H28N4O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane].

Molecular Properties

Compound Name12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]
PubChem CID10840457
Molecular FormulaC31H28N4O2S2
Molecular Weight552.73 g/mol
Exact Mass552.17
IUPAC Name12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)C1=C(S2)N(Cc2ccccc2)C2(CCCC2)S1
InChIInChI=1S/C31H28N4O2S2/c1-21-26-27(23-14-16-25(17-15-23)35(36)37)28-30(38-29(26)34(32-21)24-12-6-3-7-13-24)33(20-22-10-4-2-5-11-22)31(39-28)18-8-9-19-31/h2-7,10-17,27H,8-9,18-20H2,1H3
InChIKeySXFRVKTZVZKTLF-UHFFFAOYSA-N
XLogP8.01
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

12-benzyl-6-methyl-4,8-diphenylspiro[10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclohexane]
CID 135501137
7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]
CID 10390623
3-methyl-1-(4-nitrophenyl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135493499
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941506
3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide
CID 4729384
1-(4-chlorophenyl)-3-methyl-4-(4-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135406421
4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2900180
4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626693

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]?
The IUPAC name of 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane] (CID 10840457) is 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane].
What is the SMILES notation for 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]?
The canonical SMILES for 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane] is Cc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)C1=C(S2)N(Cc2ccccc2)C2(CCCC2)S1.
What is the InChIKey of 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]?
The InChIKey is SXFRVKTZVZKTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S2/c1-21-26-27(23-14-16-25(17-15-23)35(36)37)28-30(38-29(26)34(32-21)24-12-6-3-7-13-24)33(20-22-10-4-2-5-11-22)31(39-28)18-8-9-19-31/h2-7,10-17,27H,8-9,18-20H2,1H3.
What are the key properties of 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]?
12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane] has a molecular weight of 552.73 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane] is sourced from PubChem (CID 10840457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).