4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]

C57H35N5 — CID 118372555

About 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]

4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine] (PubChem CID 118372555) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine].

Molecular Properties

• Compound Name: 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]
• PubChem CID: 118372555
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)nc5c4C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)n2)cc1
• InChI: InChI=1S/C57H35N5/c1-4-17-36(18-5-1)47-35-48(37-19-6-2-7-20-37)59-55(58-47)40-33-31-38(32-34-40)52-51-53(61-56(60-52)39-21-8-3-9-22-39)43-24-10-12-26-44(43)57(51)45-27-13-15-30-50(45)62-49-29-14-11-23-41(49)42-25-16-28-46(57)54(42)62/h1-35H
• InChIKey: FQJWPSXBLQLEEW-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]?

The IUPAC name of 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine] (CID 118372555) is 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine].

What is the SMILES notation for 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]?

The canonical SMILES for 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine] is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)nc5c4C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)n2)cc1.

What is the InChIKey of 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]?

The InChIKey is FQJWPSXBLQLEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5/c1-4-17-36(18-5-1)47-35-48(37-19-6-2-7-20-37)59-55(58-47)40-33-31-38(32-34-40)52-51-53(61-56(60-52)39-21-8-3-9-22-39)43-24-10-12-26-44(43)57(51)45-27-13-15-30-50(45)62-49-29-14-11-23-41(49)42-25-16-28-46(57)54(42)62/h1-35H.

What are the key properties of 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]?

4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine] has a molecular weight of 789.94 g/mol, XLogP of 13.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine] is sourced from PubChem (CID 118372555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).