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]

C32H32N4S — CID 135501137

IUPAC12-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]
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1)C1=C(N2)N(Cc2ccccc2)C2(CCCCC2)S1
InChIInChI=1S/C32H32N4S/c1-23-27-28(25-16-8-3-9-17-25)29-31(33-30(27)36(34-23)26-18-10-4-11-19-26)35(22-24-14-6-2-7-15-24)32(37-29)20-12-5-13-21-32/h2-4,6-11,14-19,28,33H,5,12-13,20-22H2,1H3
InChIKeyBGGSZROSXYMNSE-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.82
Rot. Bonds4

About 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]

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] (PubChem CID 135501137) has the molecular formula C32H32N4S and a molecular weight of 504.70 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name12-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]
PubChem CID135501137
Molecular FormulaC32H32N4S
Molecular Weight504.70 g/mol
Exact Mass504.23
IUPAC Name12-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]
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1)C1=C(N2)N(Cc2ccccc2)C2(CCCCC2)S1
InChIInChI=1S/C32H32N4S/c1-23-27-28(25-16-8-3-9-17-25)29-31(33-30(27)36(34-23)26-18-10-4-11-19-26)35(22-24-14-6-2-7-15-24)32(37-29)20-12-5-13-21-32/h2-4,6-11,14-19,28,33H,5,12-13,20-22H2,1H3
InChIKeyBGGSZROSXYMNSE-UHFFFAOYSA-N
XLogP7.82
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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] with MolForge

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Related Compounds

8-Benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene
CID 4285177
2,8-Bis(4-methylphenyl)-4,12-diphenyl-6,10-dipropyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 101943493
2-(4-Methylphenyl)-4,8,12-triphenyl-6,10-dipropyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 101943498
6,10-Dimethyl-2-(4-methylphenyl)-4,8,12-triphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 101943499
N-(3,5-diphenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1,3,4-triphenyl-1h-pyrazol-5-amine
CID 138756650
N-(3,5-diphenyl-1,3,4-thiadiazol-2(3h)-ylidene)-1,3-diphenyl-4-(p-tolyl)-1h-pyrazol-5-amine
CID 138756652
1,4-diphenyl-N-(3-phenyl-5-(p-tolyl)-1,3,4-thiadiazol-2(3h)-ylidene)-3-(p-tolyl)-1h-pyrazol-5-amine
CID 138756653
3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
CID 139213695
3-[(4-Benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine
CID 4850911
5-benzyl-3-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine
CID 137107237
3-methyl-N-(4-methylphenyl)-1,5-diphenyl-4H-pyrazolo[5,4-d]pyrimidin-6-amine
CID 102056688
3-Methyl-5-(4-methylphenyl)-1-phenyl-4,7-dihydropyrazolo[5,4-d]pyrimidine-6-thione
CID 136705115

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)C1=C(N2)N(Cc2ccccc2)C2(CCCCC2)S1.
What is the InChIKey of 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]?
The InChIKey is BGGSZROSXYMNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4S/c1-23-27-28(25-16-8-3-9-17-25)29-31(33-30(27)36(34-23)26-18-10-4-11-19-26)35(22-24-14-6-2-7-15-24)32(37-29)20-12-5-13-21-32/h2-4,6-11,14-19,28,33H,5,12-13,20-22H2,1H3.
What are the key properties of 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]?
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] has a molecular weight of 504.70 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 135501137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).