8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine

C54H40N2O6 — CID 155362313

About 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine

8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine (PubChem CID 155362313) has the molecular formula C54H40N2O6 and a molecular weight of 812.92 g/mol. Its IUPAC name is 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
• PubChem CID: 155362313
• Molecular Formula: C54H40N2O6
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.29
• IUPAC Name: 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
• SMILES: COc1ccc(N(c2ccccc2)c2ccc3c(ccc4c5ccc6c7ccc8cc(N(c9ccccc9)c9ccc(OC)c(OC)c9)ccc8c7oc6c5oc34)c2)cc1OC
• InChI: InChI=1S/C54H40N2O6/c1-57-47-27-19-39(31-49(47)59-3)55(35-11-7-5-8-12-35)37-17-23-41-33(29-37)15-21-43-45-25-26-46-44-22-16-34-30-38(18-24-42(34)52(44)62-54(46)53(45)61-51(41)43)56(36-13-9-6-10-14-36)40-20-28-48(58-2)50(32-40)60-4/h5-32H,1-4H3
• InChIKey: PEPUFNQPAXWZLR-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,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine?

The IUPAC name of 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine (CID 155362313) is 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine.

What is the SMILES notation for 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine?

The canonical SMILES for 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine is COc1ccc(N(c2ccccc2)c2ccc3c(ccc4c5ccc6c7ccc8cc(N(c9ccccc9)c9ccc(OC)c(OC)c9)ccc8c7oc6c5oc34)c2)cc1OC.

What is the InChIKey of 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine?

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

What are the key properties of 8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine?

8-N,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-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,23-N-bis(3,4-dimethoxyphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine is sourced from PubChem (CID 155362313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).