5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine

C76H52N2O3 — CID 168855607

About 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine

5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine (PubChem CID 168855607) has the molecular formula C76H52N2O3 and a molecular weight of 1041.26 g/mol. Its IUPAC name is 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine.

Molecular Properties

• Compound Name: 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine
• PubChem CID: 168855607
• Molecular Formula: C76H52N2O3
• Molecular Weight: 1041.26 g/mol
• Exact Mass: 1040.40
• IUPAC Name: 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine
• SMILES: C=C(/C=C\C(=C)N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)Oc1c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)ccc3cccc-2c13)c1ccccc2ccccc2oc1
• InChI: InChI=1S/C76H52N2O3/c1-51(60-23-10-9-21-58-22-11-13-29-71(58)79-50-60)31-32-52(2)77(61-40-33-55(34-41-61)53-17-5-3-6-18-53)64-46-47-67-68-27-15-24-59-39-48-70(76(74(59)68)81-73(67)49-64)78(62-42-35-56(36-43-62)54-19-7-4-8-20-54)63-44-37-57(38-45-63)65-26-16-28-69-66-25-12-14-30-72(66)80-75(65)69/h3-50H,1-2H2/b21-9-,23-10-,32-31-,60-50+
• InChIKey: SDTJMKCLQMROOD-BVCDHVOVSA-N
• XLogP: 21.77
• TPSA: 41.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.26
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine?

The IUPAC name of 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine (CID 168855607) is 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine.

What is the SMILES notation for 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine?

The canonical SMILES for 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine is C=C(/C=C\C(=C)N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)Oc1c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)ccc3cccc-2c13)c1ccccc2ccccc2oc1.

What is the InChIKey of 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine?

The InChIKey is SDTJMKCLQMROOD-BVCDHVOVSA-N. The full InChI is InChI=1S/C76H52N2O3/c1-51(60-23-10-9-21-58-22-11-13-29-71(58)79-50-60)31-32-52(2)77(61-40-33-55(34-41-61)53-17-5-3-6-18-53)64-46-47-67-68-27-15-24-59-39-48-70(76(74(59)68)81-73(67)49-64)78(62-42-35-56(36-43-62)54-19-7-4-8-20-54)63-44-37-57(38-45-63)65-26-16-28-69-66-25-12-14-30-72(66)80-75(65)69/h3-50H,1-2H2/b21-9-,23-10-,32-31-,60-50+.

What are the key properties of 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine?

5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine has a molecular weight of 1041.26 g/mol, XLogP of 21.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(3Z)-5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]-10-N-(4-dibenzofuran-4-ylphenyl)-5-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine is sourced from PubChem (CID 168855607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).