5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C67H56N2O2 — CID 118633429

About 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 118633429) has the molecular formula C67H56N2O2 and a molecular weight of 921.20 g/mol. Its IUPAC name is 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

• Compound Name: 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• PubChem CID: 118633429
• Molecular Formula: C67H56N2O2
• Molecular Weight: 921.20 g/mol
• Exact Mass: 920.43
• IUPAC Name: 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cccc4c2c-3cc2ccc(N(c3ccc(C(C)(C)C)cc3)c3cccc5c3oc3ccccc35)cc24)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C67H56N2O2/c1-65(2,3)42-27-32-44(33-28-42)68(58-22-14-19-52-49-16-9-11-24-60(49)70-63(52)58)46-31-26-41-38-55-48-37-36-47(40-57(48)67(7,8)56-21-13-18-51(62(55)56)54(41)39-46)69(45-34-29-43(30-35-45)66(4,5)6)59-23-15-20-53-50-17-10-12-25-61(50)71-64(53)59/h9-40H,1-8H3
• InChIKey: WEOGVNKPQMCGBL-UHFFFAOYSA-N
• XLogP: 19.63
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.20
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The IUPAC name of 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 118633429) is 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

What is the SMILES notation for 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The canonical SMILES for 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cccc4c2c-3cc2ccc(N(c3ccc(C(C)(C)C)cc3)c3cccc5c3oc3ccccc35)cc24)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The InChIKey is WEOGVNKPQMCGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56N2O2/c1-65(2,3)42-27-32-44(33-28-42)68(58-22-14-19-52-49-16-9-11-24-60(49)70-63(52)58)46-31-26-41-38-55-48-37-36-47(40-57(48)67(7,8)56-21-13-18-51(62(55)56)54(41)39-46)69(45-34-29-43(30-35-45)66(4,5)6)59-23-15-20-53-50-17-10-12-25-61(50)71-64(53)59/h9-40H,1-8H3.

What are the key properties of 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 921.20 g/mol, XLogP of 19.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 118633429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).