3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

C30H35NS — CID 170679304

IUPAC3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1c2c(c3sc4c(-c5ccccc5)nccc4c3c1CC(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H35NS/c1-18(2)17-22-19(3)24-25(30(6,7)15-14-29(24,4)5)28-23(22)21-13-16-31-26(27(21)32-28)20-11-9-8-10-12-20/h8-13,16,18H,14-15,17H2,1-7H3
InChIKeyWOYYTNWNPUYWAF-UHFFFAOYSA-N
MW441.68 g/mol
LogP8.97
Rot. Bonds3

About 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (PubChem CID 170679304) has the molecular formula C30H35NS and a molecular weight of 441.68 g/mol. Its IUPAC name is 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.

Molecular Properties

Compound Name3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
PubChem CID170679304
Molecular FormulaC30H35NS
Molecular Weight441.68 g/mol
Exact Mass441.25
IUPAC Name3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1c2c(c3sc4c(-c5ccccc5)nccc4c3c1CC(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H35NS/c1-18(2)17-22-19(3)24-25(30(6,7)15-14-29(24,4)5)28-23(22)21-13-16-31-26(27(21)32-28)20-11-9-8-10-12-20/h8-13,16,18H,14-15,17H2,1-7H3
InChIKeyWOYYTNWNPUYWAF-UHFFFAOYSA-N
XLogP8.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene with MolForge

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Related Compounds

9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 170678960
8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170678829
3,3,6,6,9-pentamethyl-8-(2-methylpropyl)-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170678886
4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679055
1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 166519219
6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 153428523
15-(4-tert-butylnaphthalen-2-yl)-4,4,7,7,9-pentamethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678793
4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170678790
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,8-pentamethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170678824
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679241
15,15,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene
CID 170678582
trimethyl-[3-[8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]silane
CID 170932025

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The IUPAC name of 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (CID 170679304) is 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.
What is the SMILES notation for 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The canonical SMILES for 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is Cc1c2c(c3sc4c(-c5ccccc5)nccc4c3c1CC(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The InChIKey is WOYYTNWNPUYWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NS/c1-18(2)17-22-19(3)24-25(30(6,7)15-14-29(24,4)5)28-23(22)21-13-16-31-26(27(21)32-28)20-11-9-8-10-12-20/h8-13,16,18H,14-15,17H2,1-7H3.
What are the key properties of 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene has a molecular weight of 441.68 g/mol, XLogP of 8.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,8-pentamethyl-9-(2-methylpropyl)-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is sourced from PubChem (CID 170679304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).