13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C33H36N2O — CID 176779865

About 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 176779865) has the molecular formula C33H36N2O and a molecular weight of 476.66 g/mol. Its IUPAC name is 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

• Compound Name: 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
• PubChem CID: 176779865
• Molecular Formula: C33H36N2O
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.28
• IUPAC Name: 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
• SMILES: Cc1cc2c(c3c1oc1c(-c4cc(C(C)(C)C)c5ccccc5c4)ncnc13)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C33H36N2O/c1-19-15-24-26(33(7,8)14-13-32(24,5)6)25-28-30(36-29(19)25)27(34-18-35-28)21-16-20-11-9-10-12-22(20)23(17-21)31(2,3)4/h9-12,15-18H,13-14H2,1-8H3
• InChIKey: SFKSCHCUDKQYTI-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The IUPAC name of 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 176779865) is 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

What is the SMILES notation for 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The canonical SMILES for 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is Cc1cc2c(c3c1oc1c(-c4cc(C(C)(C)C)c5ccccc5c4)ncnc13)C(C)(C)CCC2(C)C.

What is the InChIKey of 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The InChIKey is SFKSCHCUDKQYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O/c1-19-15-24-26(33(7,8)14-13-32(24,5)6)25-28-30(36-29(19)25)27(34-18-35-28)21-16-20-11-9-10-12-22(20)23(17-21)31(2,3)4/h9-12,15-18H,13-14H2,1-8H3.

What are the key properties of 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 476.66 g/mol, XLogP of 9.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 176779865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).