8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine

C78H72N2O4 — CID 58890322

About 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine

8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine (PubChem CID 58890322) has the molecular formula C78H72N2O4 and a molecular weight of 1101.44 g/mol. Its IUPAC name is 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine.

Molecular Properties

• Compound Name: 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
• PubChem CID: 58890322
• Molecular Formula: C78H72N2O4
• Molecular Weight: 1101.44 g/mol
• Exact Mass: 1100.55
• IUPAC Name: 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
• SMILES: CCCCOc1ccc(N(c2ccc(OCCCC)cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(OCCCC)cc7)c7ccc(OCCCC)cc7)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1
• InChI: InChI=1S/C78H72N2O4/c1-5-9-49-81-59-37-29-55(30-38-59)79(56-31-39-60(40-32-56)82-50-10-6-2)69-47-45-67-73-63(69)25-19-27-65(73)75-71(53-21-15-13-16-22-53)76-66-28-20-26-64-70(48-46-68(74(64)66)78(76)72(77(67)75)54-23-17-14-18-24-54)80(57-33-41-61(42-34-57)83-51-11-7-3)58-35-43-62(44-36-58)84-52-12-8-4/h13-48H,5-12,49-52H2,1-4H3
• InChIKey: KBGXNCNIXWTVGA-UHFFFAOYSA-N
• XLogP: 22.47
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.44
LogP ≤ 5	22.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine?

The IUPAC name of 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine (CID 58890322) is 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine.

What is the SMILES notation for 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine?

The canonical SMILES for 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine is CCCCOc1ccc(N(c2ccc(OCCCC)cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(OCCCC)cc7)c7ccc(OCCCC)cc7)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1.

What is the InChIKey of 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine?

The InChIKey is KBGXNCNIXWTVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72N2O4/c1-5-9-49-81-59-37-29-55(30-38-59)79(56-31-39-60(40-32-56)82-50-10-6-2)69-47-45-67-73-63(69)25-19-27-65(73)75-71(53-21-15-13-16-22-53)76-66-28-20-26-64-70(48-46-68(74(64)66)78(76)72(77(67)75)54-23-17-14-18-24-54)80(57-33-41-61(42-34-57)83-51-11-7-3)58-35-43-62(44-36-58)84-52-12-8-4/h13-48H,5-12,49-52H2,1-4H3.

What are the key properties of 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine?

8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine has a molecular weight of 1101.44 g/mol, XLogP of 22.47, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine is sourced from PubChem (CID 58890322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).