5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C80H52N2O3 — CID 134351243

About 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 134351243) has the molecular formula C80H52N2O3 and a molecular weight of 1089.31 g/mol. Its IUPAC name is 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

• Compound Name: 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• PubChem CID: 134351243
• Molecular Formula: C80H52N2O3
• Molecular Weight: 1089.31 g/mol
• Exact Mass: 1088.40
• IUPAC Name: 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• SMILES: C1=Cc2c(oc3c(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5c(c4)oc4c6ccc(N(c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c7cccc8c7oc7ccccc78)cc6c6ccccc6c54)cccc23)CC1
• InChI: InChI=1S/C80H52N2O3/c1-5-21-51(22-6-1)55-43-56(52-23-7-2-8-24-52)46-61(45-55)81(72-35-19-33-67-64-30-15-17-37-74(64)83-78(67)72)59-39-41-69-71(49-59)63-29-13-14-32-66(63)77-70-42-40-60(50-76(70)85-80(69)77)82(73-36-20-34-68-65-31-16-18-38-75(65)84-79(68)73)62-47-57(53-25-9-3-10-26-53)44-58(48-62)54-27-11-4-12-28-54/h1-17,19-37,39-50H,18,38H2
• InChIKey: AKQUNQVXRXATII-UHFFFAOYSA-N
• XLogP: 23.10
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.31
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The IUPAC name of 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 134351243) is 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

What is the SMILES notation for 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The canonical SMILES for 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is C1=Cc2c(oc3c(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5c(c4)oc4c6ccc(N(c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c7cccc8c7oc7ccccc78)cc6c6ccccc6c54)cccc23)CC1.

What is the InChIKey of 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The InChIKey is AKQUNQVXRXATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52N2O3/c1-5-21-51(22-6-1)55-43-56(52-23-7-2-8-24-52)46-61(45-55)81(72-35-19-33-67-64-30-15-17-37-74(64)83-78(67)72)59-39-41-69-71(49-59)63-29-13-14-32-66(63)77-70-42-40-60(50-76(70)85-80(69)77)82(73-36-20-34-68-65-31-16-18-38-75(65)84-79(68)73)62-47-57(53-25-9-3-10-26-53)44-58(48-62)54-27-11-4-12-28-54/h1-17,19-37,39-50H,18,38H2.

What are the key properties of 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 1089.31 g/mol, XLogP of 23.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 134351243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).