5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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

C68H42N2O3 — CID 121260528

About 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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 121260528) has the molecular formula C68H42N2O3 and a molecular weight of 935.10 g/mol. Its IUPAC name is 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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: 121260528
• Molecular Formula: C68H42N2O3
• Molecular Weight: 935.10 g/mol
• Exact Mass: 934.32
• IUPAC Name: 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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: c1ccc(-c2ccccc2N(c2ccc3c(c2)oc2c4ccc(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C68H42N2O3/c1-3-19-43(20-4-1)47-23-9-13-31-58(47)69(60-33-17-29-53-50-26-11-15-35-62(50)71-66(53)60)45-37-39-55-57(41-45)49-25-7-8-28-52(49)65-56-40-38-46(42-64(56)73-68(55)65)70(59-32-14-10-24-48(59)44-21-5-2-6-22-44)61-34-18-30-54-51-27-12-16-36-63(51)72-67(54)61/h1-42H
• InChIKey: GLIVYWMTMVKSED-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.10
LogP ≤ 5	19.96
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,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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 121260528) is 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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 c1ccc(-c2ccccc2N(c2ccc3c(c2)oc2c4ccc(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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 GLIVYWMTMVKSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N2O3/c1-3-19-43(20-4-1)47-23-9-13-31-58(47)69(60-33-17-29-53-50-26-11-15-35-62(50)71-66(53)60)45-37-39-55-57(41-45)49-25-7-8-28-52(49)65-56-40-38-46(42-64(56)73-68(55)65)70(59-32-14-10-24-48(59)44-21-5-2-6-22-44)61-34-18-30-54-51-27-12-16-36-63(51)72-67(54)61/h1-42H.

What are the key properties of 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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 935.10 g/mol, XLogP of 19.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-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 121260528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).