9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine

C54H40N2O2 — CID 155361877

About 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine

9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine (PubChem CID 155361877) has the molecular formula C54H40N2O2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
• PubChem CID: 155361877
• Molecular Formula: C54H40N2O2
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.31
• IUPAC Name: 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
• SMILES: CCc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2cc4cc(N(c5ccccc5)c5ccc(CC)cc5)ccc4cc23)cc1
• InChI: InChI=1S/C54H40N2O2/c1-3-35-15-21-43(22-16-35)55(41-11-7-5-8-12-41)45-25-19-37-29-47-49-33-54-50(34-53(49)57-51(47)31-39(37)27-45)48-30-38-20-26-46(28-40(38)32-52(48)58-54)56(42-13-9-6-10-14-42)44-23-17-36(4-2)18-24-44/h5-34H,3-4H2,1-2H3
• InChIKey: OECYEHTWFIHKPY-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?

The IUPAC name of 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine (CID 155361877) is 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine is CCc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2cc4cc(N(c5ccccc5)c5ccc(CC)cc5)ccc4cc23)cc1.

What is the InChIKey of 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?

The InChIKey is OECYEHTWFIHKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O2/c1-3-35-15-21-43(22-16-35)55(41-11-7-5-8-12-41)45-25-19-37-29-47-49-33-54-50(34-53(49)57-51(47)31-39(37)27-45)48-30-38-20-26-46(28-40(38)32-52(48)58-54)56(42-13-9-6-10-14-42)44-23-17-36(4-2)18-24-44/h5-34H,3-4H2,1-2H3.

What are the key properties of 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?

9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine has a molecular weight of 748.93 g/mol, XLogP of 15.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,23-N-bis(4-ethylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine is sourced from PubChem (CID 155361877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).