8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C35H31N3 — CID 140926258

About 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 140926258) has the molecular formula C35H31N3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 140926258
• Molecular Formula: C35H31N3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.25
• IUPAC Name: 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc(-c2ccc3c(n2)N2c4nc(-c5ccccc5)ccc4C(C)(C)c4cccc(c42)C3(C)C)cc1
• InChI: InChI=1S/C35H31N3/c1-22-14-16-24(17-15-22)30-21-19-28-33(37-30)38-31-25(12-9-13-26(31)35(28,4)5)34(2,3)27-18-20-29(36-32(27)38)23-10-7-6-8-11-23/h6-21H,1-5H3
• InChIKey: QBOAFCLYQXJYLW-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 140926258) is 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(-c2ccc3c(n2)N2c4nc(-c5ccccc5)ccc4C(C)(C)c4cccc(c42)C3(C)C)cc1.

What is the InChIKey of 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is QBOAFCLYQXJYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3/c1-22-14-16-24(17-15-22)30-21-19-28-33(37-30)38-31-25(12-9-13-26(31)35(28,4)5)34(2,3)27-18-20-29(36-32(27)38)23-10-7-6-8-11-23/h6-21H,1-5H3.

What are the key properties of 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 493.65 g/mol, XLogP of 8.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 140926258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).