9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene

C51H32N4O — CID 164810678

About 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene

9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene (PubChem CID 164810678) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
• PubChem CID: 164810678
• Molecular Formula: C51H32N4O
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.26
• IUPAC Name: 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7c(oc65)c(-c5ccccc5)nc5ccccc57)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H32N4O/c1-4-14-35(15-5-1)43-32-44(54-50(53-43)38-18-8-3-9-19-38)36-26-24-33(25-27-36)34-28-30-39(31-29-34)55-45-23-13-11-21-41(45)47-46-40-20-10-12-22-42(40)52-48(49(46)56-51(47)55)37-16-6-2-7-17-37/h1-32H
• InChIKey: JZBMOUNUEMOJLY-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The IUPAC name of 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene (CID 164810678) is 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene.

What is the SMILES notation for 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The canonical SMILES for 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene is c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7c(oc65)c(-c5ccccc5)nc5ccccc57)cc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The InChIKey is JZBMOUNUEMOJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c1-4-14-35(15-5-1)43-32-44(54-50(53-43)38-18-8-3-9-19-38)36-26-24-33(25-27-36)34-28-30-39(31-29-34)55-45-23-13-11-21-41(45)47-46-40-20-10-12-22-42(40)52-48(49(46)56-51(47)55)37-16-6-2-7-17-37/h1-32H.

What are the key properties of 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene has a molecular weight of 716.84 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene is sourced from PubChem (CID 164810678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).