9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C30H33NS — CID 162503647

IUPAC9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCC(C)(C)c1cc(-c2nccc3c4c(sc23)CC(C2CCCCC2)C4)cc2ccccc12
InChIInChI=1S/C30H33NS/c1-30(2,3)26-17-22(15-20-11-7-8-12-23(20)26)28-29-24(13-14-31-28)25-16-21(18-27(25)32-29)19-9-5-4-6-10-19/h7-8,11-15,17,19,21H,4-6,9-10,16,18H2,1-3H3
InChIKeyGZWGROHCKPKFTD-UHFFFAOYSA-N
MW439.67 g/mol
LogP8.71
Rot. Bonds2

About 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 162503647) has the molecular formula C30H33NS and a molecular weight of 439.67 g/mol. Its IUPAC name is 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID162503647
Molecular FormulaC30H33NS
Molecular Weight439.67 g/mol
Exact Mass439.23
IUPAC Name9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCC(C)(C)c1cc(-c2nccc3c4c(sc23)CC(C2CCCCC2)C4)cc2ccccc12
InChIInChI=1S/C30H33NS/c1-30(2,3)26-17-22(15-20-11-7-8-12-23(20)26)28-29-24(13-14-31-28)25-16-21(18-27(25)32-29)19-9-5-4-6-10-19/h7-8,11-15,17,19,21H,4-6,9-10,16,18H2,1-3H3
InChIKeyGZWGROHCKPKFTD-UHFFFAOYSA-N
XLogP8.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 162503647) is 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is CC(C)(C)c1cc(-c2nccc3c4c(sc23)CC(C2CCCCC2)C4)cc2ccccc12.
What is the InChIKey of 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is GZWGROHCKPKFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NS/c1-30(2,3)26-17-22(15-20-11-7-8-12-23(20)26)28-29-24(13-14-31-28)25-16-21(18-27(25)32-29)19-9-5-4-6-10-19/h7-8,11-15,17,19,21H,4-6,9-10,16,18H2,1-3H3.
What are the key properties of 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 439.67 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 162503647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).