23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

C63H40N2O4 — CID 167295815

About 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (PubChem CID 167295815) has the molecular formula C63H40N2O4 and a molecular weight of 889.02 g/mol. Its IUPAC name is 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
• PubChem CID: 167295815
• Molecular Formula: C63H40N2O4
• Molecular Weight: 889.02 g/mol
• Exact Mass: 888.30
• IUPAC Name: 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
• SMILES: C=C/C=C\c1c(C)oc2c(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4oc6cc7cc(N(c8ccccc8)c8cccc9c8oc8ccccc89)ccc7cc6c4cc35)cccc12
• InChI: InChI=1S/C63H40N2O4/c1-3-4-19-47-38(2)66-62-49(47)21-13-23-55(62)64(43-15-7-5-8-16-43)45-28-26-39-32-51-53-36-54-52-33-40-27-29-46(31-42(40)35-59(52)68-61(54)37-60(53)67-58(51)34-41(39)30-45)65(44-17-9-6-10-18-44)56-24-14-22-50-48-20-11-12-25-57(48)69-63(50)56/h3-37H,1H2,2H3/b19-4-
• InChIKey: CRTWCQXYOWZYDF-PVOVUMCXSA-N
• XLogP: 18.88
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.02
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The IUPAC name of 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (CID 167295815) is 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

What is the SMILES notation for 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The canonical SMILES for 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is C=C/C=C\c1c(C)oc2c(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4oc6cc7cc(N(c8ccccc8)c8cccc9c8oc8ccccc89)ccc7cc6c4cc35)cccc12.

What is the InChIKey of 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The InChIKey is CRTWCQXYOWZYDF-PVOVUMCXSA-N. The full InChI is InChI=1S/C63H40N2O4/c1-3-4-19-47-38(2)66-62-49(47)21-13-23-55(62)64(43-15-7-5-8-16-43)45-28-26-39-32-51-53-36-54-52-33-40-27-29-46(31-42(40)35-59(52)68-61(54)37-60(53)67-58(51)34-41(39)30-45)65(44-17-9-6-10-18-44)56-24-14-22-50-48-20-11-12-25-57(48)69-63(50)56/h3-37H,1H2,2H3/b19-4-.

What are the key properties of 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine has a molecular weight of 889.02 g/mol, XLogP of 18.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-9-N-dibenzofuran-4-yl-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is sourced from PubChem (CID 167295815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).