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

C34H37NS — CID 170678793

IUPAC15-(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
SMILESCc1c2c(cc3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H37NS/c1-20-28-24-13-16-35-30(22-17-21-11-9-10-12-23(21)25(18-22)32(2,3)4)31(24)36-27(28)19-26-29(20)34(7,8)15-14-33(26,5)6/h9-13,16-19H,14-15H2,1-8H3
InChIKeyYRRHZRFIGBUOGA-UHFFFAOYSA-N
MW491.74 g/mol
LogP10.22
Rot. Bonds1

About 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

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 (PubChem CID 170678793) has the molecular formula C34H37NS and a molecular weight of 491.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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
PubChem CID170678793
Molecular FormulaC34H37NS
Molecular Weight491.74 g/mol
Exact Mass491.26
IUPAC Name15-(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
SMILESCc1c2c(cc3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H37NS/c1-20-28-24-13-16-35-30(22-17-21-11-9-10-12-23(21)25(18-22)32(2,3)4)31(24)36-27(28)19-26-29(20)34(7,8)15-14-33(26,5)6/h9-13,16-19H,14-15H2,1-8H3
InChIKeyYRRHZRFIGBUOGA-UHFFFAOYSA-N
XLogP10.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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-(4-tert-butylnaphthalen-2-yl)-9-isocyano-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,7,9,11(16),12,14-hexaene
CID 170679258
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 176779844
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
1-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-6,7-dihydro-[1]benzofuro[2,3-c]pyridine
CID 176812431
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-triphenylsilane
CID 170566811
7-(4-tert-butylnaphthalen-2-yl)-2-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-3-methylthieno[2,3-c]pyridine
CID 172542957
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-methyl-diphenylsilane
CID 170566810

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(cc3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c13)C(C)(C)CCC2(C)C.
What is the InChIKey of 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?
The InChIKey is YRRHZRFIGBUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NS/c1-20-28-24-13-16-35-30(22-17-21-11-9-10-12-23(21)25(18-22)32(2,3)4)31(24)36-27(28)19-26-29(20)34(7,8)15-14-33(26,5)6/h9-13,16-19H,14-15H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 491.74 g/mol, XLogP of 10.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170678793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).