8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

C54H40N2O6 — CID 155361963

About 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (PubChem CID 155361963) has the molecular formula C54H40N2O6 and a molecular weight of 812.92 g/mol. Its IUPAC name is 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
• PubChem CID: 155361963
• Molecular Formula: C54H40N2O6
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.29
• IUPAC Name: 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc3cc4c(cc3c2)oc2c4ccc3oc4cc5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc5cc4c32)cc1
• InChI: InChI=1S/C54H40N2O6/c1-57-43-17-9-37(10-18-43)55(38-11-19-44(58-2)20-12-38)41-7-5-33-29-48-47-25-26-50-53(54(47)62-51(48)31-35(33)27-41)49-30-34-6-8-42(28-36(34)32-52(49)61-50)56(39-13-21-45(59-3)22-14-39)40-15-23-46(60-4)24-16-40/h5-32H,1-4H3
• InChIKey: OJUGHXIKFMQUTH-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 69.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.92
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The IUPAC name of 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (CID 155361963) is 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

What is the SMILES notation for 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The canonical SMILES for 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is COc1ccc(N(c2ccc(OC)cc2)c2ccc3cc4c(cc3c2)oc2c4ccc3oc4cc5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc5cc4c32)cc1.

What is the InChIKey of 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The InChIKey is OJUGHXIKFMQUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O6/c1-57-43-17-9-37(10-18-43)55(38-11-19-44(58-2)20-12-38)41-7-5-33-29-48-47-25-26-50-53(54(47)62-51(48)31-35(33)27-41)49-30-34-6-8-42(28-36(34)32-52(49)61-50)56(39-13-21-45(59-3)22-14-39)40-15-23-46(60-4)24-16-40/h5-32H,1-4H3.

What are the key properties of 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine has a molecular weight of 812.92 g/mol, XLogP of 14.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,8-N,23-N,23-N-tetrakis(4-methoxyphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is sourced from PubChem (CID 155361963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).