5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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

C54H40N2O — CID 118633640

About 5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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 118633640) has the molecular formula C54H40N2O and a molecular weight of 732.93 g/mol. Its IUPAC name is 5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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: 118633640
• Molecular Formula: C54H40N2O
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.31
• IUPAC Name: 5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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: Cc1c2c3c(cccc3c3cc(N(c4ccccc4)c4ccccc4)ccc13)C(C)(C)c1cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc1-2
• InChI: InChI=1S/C54H40N2O/c1-35-41-31-29-39(55(36-17-7-4-8-18-36)37-19-9-5-10-20-37)33-46(41)43-24-15-26-47-52(43)51(35)45-32-30-40(34-48(45)54(47,2)3)56(38-21-11-6-12-22-38)49-27-16-25-44-42-23-13-14-28-50(42)57-53(44)49/h4-34H,1-3H3
• InChIKey: CKBOWBWGYXLEIJ-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-8,8,20-trimethyl-5-N,16-N,16-N-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-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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 118633640) is 5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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 Cc1c2c3c(cccc3c3cc(N(c4ccccc4)c4ccccc4)ccc13)C(C)(C)c1cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc1-2.

What is the InChIKey of 5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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 CKBOWBWGYXLEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O/c1-35-41-31-29-39(55(36-17-7-4-8-18-36)37-19-9-5-10-20-37)33-46(41)43-24-15-26-47-52(43)51(35)45-32-30-40(34-48(45)54(47,2)3)56(38-21-11-6-12-22-38)49-27-16-25-44-42-23-13-14-28-50(42)57-53(44)49/h4-34H,1-3H3.

What are the key properties of 5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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 732.93 g/mol, XLogP of 15.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-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 118633640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).