9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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

C49H30N4O — CID 164810663

About 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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 164810663) has the molecular formula C49H30N4O and a molecular weight of 690.81 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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: 164810663
• Molecular Formula: C49H30N4O
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.24
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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(-n4c5ccccc5c5c6c(oc54)c(-c4ccc5ccccc5c4)nc4ccccc46)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C49H30N4O/c1-3-14-32(15-4-1)41-30-42(52-48(51-41)34-16-5-2-6-17-34)33-25-27-37(28-26-33)53-43-22-12-10-20-39(43)45-44-38-19-9-11-21-40(38)50-46(47(44)54-49(45)53)36-24-23-31-13-7-8-18-35(31)29-36/h1-30H
• InChIKey: KUBLQPSXANWJIE-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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 164810663) is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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(-n4c5ccccc5c5c6c(oc54)c(-c4ccc5ccccc5c4)nc4ccccc46)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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 KUBLQPSXANWJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4O/c1-3-14-32(15-4-1)41-30-42(52-48(51-41)34-16-5-2-6-17-34)33-25-27-37(28-26-33)53-43-22-12-10-20-39(43)45-44-38-19-9-11-21-40(38)50-46(47(44)54-49(45)53)36-24-23-31-13-7-8-18-35(31)29-36/h1-30H.

What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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 690.81 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-naphthalen-2-yl-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 164810663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).