9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine

C56H44N2O8 — CID 155359467

About 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine

9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine (PubChem CID 155359467) has the molecular formula C56H44N2O8 and a molecular weight of 872.97 g/mol. Its IUPAC name is 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
• PubChem CID: 155359467
• Molecular Formula: C56H44N2O8
• Molecular Weight: 872.97 g/mol
• Exact Mass: 872.31
• IUPAC Name: 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
• SMILES: COc1cc(N(c2ccccc2)c2ccc3c(ccc4c5cc6oc7c8ccc(N(c9ccccc9)c9cc(OC)c(OC)c(OC)c9)cc8ccc7c6cc5oc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C56H44N2O8/c1-59-49-27-39(28-50(60-2)55(49)63-5)57(35-13-9-7-10-14-35)37-19-23-41-33(25-37)17-21-43-45-31-48-46(32-47(45)65-53(41)43)44-22-18-34-26-38(20-24-42(34)54(44)66-48)58(36-15-11-8-12-16-36)40-29-51(61-3)56(64-6)52(30-40)62-4/h7-32H,1-6H3
• InChIKey: DKXBDCPPIHRTMQ-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 88.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.97
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The IUPAC name of 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine (CID 155359467) is 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine is COc1cc(N(c2ccccc2)c2ccc3c(ccc4c5cc6oc7c8ccc(N(c9ccccc9)c9cc(OC)c(OC)c(OC)c9)cc8ccc7c6cc5oc34)c2)cc(OC)c1OC.

What is the InChIKey of 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The InChIKey is DKXBDCPPIHRTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2O8/c1-59-49-27-39(28-50(60-2)55(49)63-5)57(35-13-9-7-10-14-35)37-19-23-41-33(25-37)17-21-43-45-31-48-46(32-47(45)65-53(41)43)44-22-18-34-26-38(20-24-42(34)54(44)66-48)58(36-15-11-8-12-16-36)40-29-51(61-3)56(64-6)52(30-40)62-4/h7-32H,1-6H3.

What are the key properties of 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine has a molecular weight of 872.97 g/mol, XLogP of 14.78, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,23-N-diphenyl-9-N,23-N-bis(3,4,5-trimethoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine is sourced from PubChem (CID 155359467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).