5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine

C76H69N3 — CID 89074586

About 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine

5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine (PubChem CID 89074586) has the molecular formula C76H69N3 and a molecular weight of 1024.41 g/mol. Its IUPAC name is 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine
• PubChem CID: 89074586
• Molecular Formula: C76H69N3
• Molecular Weight: 1024.41 g/mol
• Exact Mass: 1023.55
• IUPAC Name: 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccc(C(C)(C)C)cc4)cc4c2N3c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C76H69N3/c1-73(2,3)58-31-39-62(40-32-58)77(60-35-27-52(28-36-60)56-25-23-50-17-11-13-19-54(50)45-56)64-43-44-71-67(47-64)76(9,10)69-49-65(48-68-72(69)79(71)70-22-16-15-21-66(70)75(68,7)8)78(63-41-33-59(34-42-63)74(4,5)6)61-37-29-53(30-38-61)57-26-24-51-18-12-14-20-55(51)46-57/h11-49H,1-10H3
• InChIKey: ZBRLUHLDOWEJEE-UHFFFAOYSA-N
• XLogP: 21.61
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.41
LogP ≤ 5	21.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The IUPAC name of 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine (CID 89074586) is 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine.

What is the SMILES notation for 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The canonical SMILES for 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccc(C(C)(C)C)cc4)cc4c2N3c2ccccc2C4(C)C)cc1.

What is the InChIKey of 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The InChIKey is ZBRLUHLDOWEJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H69N3/c1-73(2,3)58-31-39-62(40-32-58)77(60-35-27-52(28-36-60)56-25-23-50-17-11-13-19-54(50)45-56)64-43-44-71-67(47-64)76(9,10)69-49-65(48-68-72(69)79(71)70-22-16-15-21-66(70)75(68,7)8)78(63-41-33-59(34-42-63)74(4,5)6)61-37-29-53(30-38-61)57-26-24-51-18-12-14-20-55(51)46-57/h11-49H,1-10H3.

What are the key properties of 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine?

5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine has a molecular weight of 1024.41 g/mol, XLogP of 21.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,11-N-bis(4-tert-butylphenyl)-8,8,14,14-tetramethyl-5-N,11-N-bis(4-naphthalen-2-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine is sourced from PubChem (CID 89074586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).