6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

C54H34N2O — CID 135251949

About 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (PubChem CID 135251949) has the molecular formula C54H34N2O and a molecular weight of 726.88 g/mol. Its IUPAC name is 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.

Molecular Properties

• Compound Name: 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
• PubChem CID: 135251949
• Molecular Formula: C54H34N2O
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.27
• IUPAC Name: 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
• SMILES: O=c1c2cccc3c(-c4ccccc4-c4ccccc4)ccc(c32)c2nc3cc(-c4ccccc4-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c3n12
• InChI: InChI=1S/C54H34N2O/c57-54-48-30-16-29-46-45(43-27-14-12-24-40(43)36-19-6-2-7-20-36)31-32-47(51(46)48)53-55-50-34-38(42-26-11-10-23-39(42)35-17-4-1-5-18-35)33-49(52(50)56(53)54)44-28-15-13-25-41(44)37-21-8-3-9-22-37/h1-34H
• InChIKey: IZTQZWHOJUCEPI-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?

The IUPAC name of 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (CID 135251949) is 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.

What is the SMILES notation for 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?

The canonical SMILES for 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is O=c1c2cccc3c(-c4ccccc4-c4ccccc4)ccc(c32)c2nc3cc(-c4ccccc4-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c3n12.

What is the InChIKey of 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?

The InChIKey is IZTQZWHOJUCEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O/c57-54-48-30-16-29-46-45(43-27-14-12-24-40(43)36-19-6-2-7-20-36)31-32-47(51(46)48)53-55-50-34-38(42-26-11-10-23-39(42)35-17-4-1-5-18-35)33-49(52(50)56(53)54)44-28-15-13-25-41(44)37-21-8-3-9-22-37/h1-34H.

What are the key properties of 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?

6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one has a molecular weight of 726.88 g/mol, XLogP of 13.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 135251949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).