5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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

C65H44N2O2 — CID 118633670

About 5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 118633670) has the molecular formula C65H44N2O2 and a molecular weight of 885.08 g/mol. Its IUPAC name is 5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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: 118633670
• Molecular Formula: C65H44N2O2
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.34
• IUPAC Name: 5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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: CC1(C)c2cc(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)cc3c3cccc1c23
• InChI: InChI=1S/C65H44N2O2/c1-65(2)56-26-16-25-50-53-37-44(66(42-19-8-4-9-20-42)45-31-35-60-54(38-45)48-23-12-14-27-58(48)68-60)29-33-51(53)62(41-17-6-3-7-18-41)64(63(50)56)52-34-30-47(40-57(52)65)67(43-21-10-5-11-22-43)46-32-36-61-55(39-46)49-24-13-15-28-59(49)69-61/h3-40H,1-2H3
• InChIKey: XBXHNVKTIORRLP-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	18.70
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-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 118633670) is 5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 CC1(C)c2cc(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)cc3c3cccc1c23.

What is the InChIKey of 5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 XBXHNVKTIORRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N2O2/c1-65(2)56-26-16-25-50-53-37-44(66(42-19-8-4-9-20-42)45-31-35-60-54(38-45)48-23-12-14-27-58(48)68-60)29-33-51(53)62(41-17-6-3-7-18-41)64(63(50)56)52-34-30-47(40-57(52)65)67(43-21-10-5-11-22-43)46-32-36-61-55(39-46)49-24-13-15-28-59(49)69-61/h3-40H,1-2H3.

What are the key properties of 5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 885.08 g/mol, XLogP of 18.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 118633670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).