8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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

C70H56N2O2 — CID 58890448

About 8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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 58890448) has the molecular formula C70H56N2O2 and a molecular weight of 957.23 g/mol. Its IUPAC name is 8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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: 58890448
• Molecular Formula: C70H56N2O2
• Molecular Weight: 957.23 g/mol
• Exact Mass: 956.43
• IUPAC Name: 8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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: COc1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(OC)cc7)c7ccc(C(C)C)cc7)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1
• InChI: InChI=1S/C70H56N2O2/c1-43(2)45-23-27-49(28-24-45)71(51-31-35-53(73-5)36-32-51)61-41-39-59-65-55(61)19-13-21-57(65)67-63(47-15-9-7-10-16-47)68-58-22-14-20-56-62(42-40-60(66(56)58)70(68)64(69(59)67)48-17-11-8-12-18-48)72(52-33-37-54(74-6)38-34-52)50-29-25-46(26-30-50)44(3)4/h7-44H,1-6H3
• InChIKey: NRBBGSAWSWJVQF-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.23
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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 58890448) is 8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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 COc1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(OC)cc7)c7ccc(C(C)C)cc7)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1.

What is the InChIKey of 8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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 NRBBGSAWSWJVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56N2O2/c1-43(2)45-23-27-49(28-24-45)71(51-31-35-53(73-5)36-32-51)61-41-39-59-65-55(61)19-13-21-57(65)67-63(47-15-9-7-10-16-47)68-58-22-14-20-56-62(42-40-60(66(56)58)70(68)64(69(59)67)48-17-11-8-12-18-48)72(52-33-37-54(74-6)38-34-52)50-29-25-46(26-30-50)44(3)4/h7-44H,1-6H3.

What are the key properties of 8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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 957.23 g/mol, XLogP of 20.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[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 58890448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).