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

C34H34N2S — CID 170679258

IUPAC15-(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
SMILES[C-]#[N+]c1cc2c(c3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H34N2S/c1-32(2,3)24-18-21(17-20-11-9-10-12-22(20)24)29-30-23(13-16-36-29)27-26(35-8)19-25-28(31(27)37-30)34(6,7)15-14-33(25,4)5/h9-13,16-19H,14-15H2,1-7H3
InChIKeyLITSBPHHOOYIJT-UHFFFAOYSA-N
MW502.73 g/mol
LogP10.47
Rot. Bonds1

About 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

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 (PubChem CID 170679258) has the molecular formula C34H34N2S and a molecular weight of 502.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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
PubChem CID170679258
Molecular FormulaC34H34N2S
Molecular Weight502.73 g/mol
Exact Mass502.24
IUPAC Name15-(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
SMILES[C-]#[N+]c1cc2c(c3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H34N2S/c1-32(2,3)24-18-21(17-20-11-9-10-12-22(20)24)29-30-23(13-16-36-29)27-26(35-8)19-25-28(31(27)37-30)34(6,7)15-14-33(25,4)5/h9-13,16-19H,14-15H2,1-7H3
InChIKeyLITSBPHHOOYIJT-UHFFFAOYSA-N
XLogP10.47
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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)-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
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
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
1-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-6,7-dihydro-[1]benzofuro[2,3-c]pyridine
CID 176812431
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 154599302
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc2c(c3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c13)C(C)(C)CCC2(C)C.
What is the InChIKey of 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?
The InChIKey is LITSBPHHOOYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2S/c1-32(2,3)24-18-21(17-20-11-9-10-12-22(20)24)29-30-23(13-16-36-29)27-26(35-8)19-25-28(31(27)37-30)34(6,7)15-14-33(25,4)5/h9-13,16-19H,14-15H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 502.73 g/mol, XLogP of 10.47, 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)-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 is sourced from PubChem (CID 170679258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).