12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene

C32H32N2S — CID 171581349

IUPAC12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene
SMILESCC(C)Cc1ccc2c(c1)-c1sc3ncnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3c1CC2
InChIInChI=1S/C32H32N2S/c1-19(2)14-20-10-11-21-12-13-25-28-29(33-18-34-31(28)35-30(25)26(21)15-20)23-16-22-8-6-7-9-24(22)27(17-23)32(3,4)5/h6-11,15-19H,12-14H2,1-5H3
InChIKeyPMWPEFKBFKCEKB-UHFFFAOYSA-N
MW476.69 g/mol
LogP8.77
Rot. Bonds3

About 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene

12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene (PubChem CID 171581349) has the molecular formula C32H32N2S and a molecular weight of 476.69 g/mol. Its IUPAC name is 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene.

Molecular Properties

Compound Name12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene
PubChem CID171581349
Molecular FormulaC32H32N2S
Molecular Weight476.69 g/mol
Exact Mass476.23
IUPAC Name12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene
SMILESCC(C)Cc1ccc2c(c1)-c1sc3ncnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3c1CC2
InChIInChI=1S/C32H32N2S/c1-19(2)14-20-10-11-21-12-13-25-28-29(33-18-34-31(28)35-30(25)26(21)15-20)23-16-22-8-6-7-9-24(22)27(17-23)32(3,4)5/h6-11,15-19H,12-14H2,1-5H3
InChIKeyPMWPEFKBFKCEKB-UHFFFAOYSA-N
XLogP8.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene with MolForge

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Related Compounds

4-(4-tert-butylnaphthalen-2-yl)-8-(2-methylpropyl)-5,6-dihydrobenzo[h]quinazoline
CID 171450283
2-(4-tert-butylnaphthalen-2-yl)-8-(2-methylpropyl)-5,6-dihydrobenzo[h]quinazoline
CID 171450274
15-(4-tert-butylnaphthalen-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene
CID 171581251
7-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-5,6-dihydro-1,8-phenanthroline
CID 171450261
4-(2-methylpropyl)-12-(4-phenylnaphthalen-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene
CID 171581312
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine
CID 171717608
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[3,2-c]pyridine
CID 171718664
1-(4-tert-butylnaphthalen-2-yl)-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine
CID 154599340
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-13-(2-methylpropyl)-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 170545620
2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine
CID 171742112
2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
CID 171741518

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene?
The IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene (CID 171581349) is 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene.
What is the SMILES notation for 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene?
The canonical SMILES for 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene is CC(C)Cc1ccc2c(c1)-c1sc3ncnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3c1CC2.
What is the InChIKey of 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene?
The InChIKey is PMWPEFKBFKCEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2S/c1-19(2)14-20-10-11-21-12-13-25-28-29(33-18-34-31(28)35-30(25)26(21)15-20)23-16-22-8-6-7-9-24(22)27(17-23)32(3,4)5/h6-11,15-19H,12-14H2,1-5H3.
What are the key properties of 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene?
12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene has a molecular weight of 476.69 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene is sourced from PubChem (CID 171581349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).