8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C45H39N — CID 70893002

About 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 70893002) has the molecular formula C45H39N and a molecular weight of 593.81 g/mol. Its IUPAC name is 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 70893002
• Molecular Formula: C45H39N
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.31
• IUPAC Name: 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1ccc(-c2cc3c4c(c2)C(C)(C)c2cc(-c5ccc(C)cc5)cc5c6cc(-c7ccc(C)cc7)cc(c6n-4c25)C3(C)C)cc1
• InChI: InChI=1S/C45H39N/c1-26-8-14-29(15-9-26)32-20-35-36-21-33(30-16-10-27(2)11-17-30)23-38-42(36)46-41(35)37(22-32)44(4,5)39-24-34(31-18-12-28(3)13-19-31)25-40(43(39)46)45(38,6)7/h8-25H,1-7H3
• InChIKey: SAJMQXKKMZWVBH-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 70893002) is 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1ccc(-c2cc3c4c(c2)C(C)(C)c2cc(-c5ccc(C)cc5)cc5c6cc(-c7ccc(C)cc7)cc(c6n-4c25)C3(C)C)cc1.

What is the InChIKey of 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is SAJMQXKKMZWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N/c1-26-8-14-29(15-9-26)32-20-35-36-21-33(30-16-10-27(2)11-17-30)23-38-42(36)46-41(35)37(22-32)44(4,5)39-24-34(31-18-12-28(3)13-19-31)25-40(43(39)46)45(38,6)7/h8-25H,1-7H3.

What are the key properties of 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 593.81 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 70893002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).