8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine

C68H60N2O2 — CID 155644801

About 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine

8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine (PubChem CID 155644801) has the molecular formula C68H60N2O2 and a molecular weight of 937.24 g/mol. Its IUPAC name is 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine
• PubChem CID: 155644801
• Molecular Formula: C68H60N2O2
• Molecular Weight: 937.24 g/mol
• Exact Mass: 936.47
• IUPAC Name: 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine
• SMILES: CC(C)(C)c1ccc(Nc2ccc3cc4c(cc3c2)oc2c(-c3ccccc3)c(-c3ccccc3)c3c5cc6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6cc5oc3c24)cc1
• InChI: InChI=1S/C68H60N2O2/c1-66(2,3)48-22-29-51(30-23-48)69-52-28-20-44-39-57-59(40-46(44)36-52)71-64-61(43-18-14-11-15-19-43)60(42-16-12-10-13-17-42)62-56-38-45-21-31-55(37-47(45)41-58(56)72-65(62)63(57)64)70(53-32-24-49(25-33-53)67(4,5)6)54-34-26-50(27-35-54)68(7,8)9/h10-41,69H,1-9H3
• InChIKey: UPFQWBXKZMNASX-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 41.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.24
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine?

The IUPAC name of 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine (CID 155644801) is 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine.

What is the SMILES notation for 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine?

The canonical SMILES for 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine is CC(C)(C)c1ccc(Nc2ccc3cc4c(cc3c2)oc2c(-c3ccccc3)c(-c3ccccc3)c3c5cc6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6cc5oc3c24)cc1.

What is the InChIKey of 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine?

The InChIKey is UPFQWBXKZMNASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60N2O2/c1-66(2,3)48-22-29-51(30-23-48)69-52-28-20-44-39-57-59(40-46(44)36-52)71-64-61(43-18-14-11-15-19-43)60(42-16-12-10-13-17-42)62-56-38-45-21-31-55(37-47(45)41-58(56)72-65(62)63(57)64)70(53-32-24-49(25-33-53)67(4,5)6)54-34-26-50(27-35-54)68(7,8)9/h10-41,69H,1-9H3.

What are the key properties of 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine?

8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine has a molecular weight of 937.24 g/mol, XLogP of 20.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,23-N,23-N-tris(4-tert-butylphenyl)-15,16-diphenyl-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine is sourced from PubChem (CID 155644801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).