6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

C42H26N2O — CID 71113647

About 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (PubChem CID 71113647) has the molecular formula C42H26N2O and a molecular weight of 574.68 g/mol. Its IUPAC name is 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.

Molecular Properties

• Compound Name: 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
• PubChem CID: 71113647
• Molecular Formula: C42H26N2O
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.20
• IUPAC Name: 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
• SMILES: O=c1c2cccc3c(-c4ccccc4)ccc(c32)c2nc3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3n12
• InChI: InChI=1S/C42H26N2O/c45-42-34-23-13-22-32-31(27-14-5-1-6-15-27)24-25-33(39(32)34)41-43-36-26-35(28-16-7-2-8-17-28)37(29-18-9-3-10-19-29)38(40(36)44(41)42)30-20-11-4-12-21-30/h1-26H
• InChIKey: RWMMYKAZIOSLOX-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?

The IUPAC name of 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (CID 71113647) is 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.

What is the SMILES notation for 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?

The canonical SMILES for 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is O=c1c2cccc3c(-c4ccccc4)ccc(c32)c2nc3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3n12.

What is the InChIKey of 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?

The InChIKey is RWMMYKAZIOSLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O/c45-42-34-23-13-22-32-31(27-14-5-1-6-15-27)24-25-33(39(32)34)41-43-36-26-35(28-16-7-2-8-17-28)37(29-18-9-3-10-19-29)38(40(36)44(41)42)30-20-11-4-12-21-30/h1-26H.

What are the key properties of 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?

6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one has a molecular weight of 574.68 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8,17-tetraphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 71113647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).