8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene

C37H38N2O — CID 168815870

About 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene

8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene (PubChem CID 168815870) has the molecular formula C37H38N2O and a molecular weight of 526.72 g/mol. Its IUPAC name is 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene.

Molecular Properties

• Compound Name: 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene
• PubChem CID: 168815870
• Molecular Formula: C37H38N2O
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.30
• IUPAC Name: 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene
• SMILES: Cc1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2c(n1)oc1c3cc4c(cc3ccc12)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C37H38N2O/c1-21-38-32(24-17-22-11-9-10-12-25(22)28(19-24)35(2,3)4)31-26-14-13-23-18-29-30(37(7,8)16-15-36(29,5)6)20-27(23)33(26)40-34(31)39-21/h9-14,17-20H,15-16H2,1-8H3
• InChIKey: OKIIIDPJLBCURW-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene?

The IUPAC name of 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene (CID 168815870) is 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene.

What is the SMILES notation for 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene?

The canonical SMILES for 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene is Cc1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2c(n1)oc1c3cc4c(cc3ccc12)C(C)(C)CCC4(C)C.

What is the InChIKey of 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene?

The InChIKey is OKIIIDPJLBCURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O/c1-21-38-32(24-17-22-11-9-10-12-25(22)28(19-24)35(2,3)4)31-26-14-13-23-18-29-30(37(7,8)16-15-36(29,5)6)20-27(23)33(26)40-34(31)39-21/h9-14,17-20H,15-16H2,1-8H3.

What are the key properties of 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene?

8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene has a molecular weight of 526.72 g/mol, XLogP of 10.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene is sourced from PubChem (CID 168815870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).