10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C53H33N3 — CID 90307242

About 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 90307242) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• PubChem CID: 90307242
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4C54c5ccccc5-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H33N3/c1-3-16-34(17-4-1)47-33-48(55-52(54-47)35-18-5-2-6-19-35)37-21-15-20-36(30-37)38-31-42-41-24-9-13-28-49(41)56-50-29-14-12-27-45(50)53(46(32-38)51(42)56)43-25-10-7-22-39(43)40-23-8-11-26-44(40)53/h1-33H
• InChIKey: YMZASNSRKULAHW-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The IUPAC name of 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 90307242) is 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

What is the SMILES notation for 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The canonical SMILES for 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is c1ccc(-c2cc(-c3cccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4C54c5ccccc5-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The InChIKey is YMZASNSRKULAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-3-16-34(17-4-1)47-33-48(55-52(54-47)35-18-5-2-6-19-35)37-21-15-20-36(30-37)38-31-42-41-24-9-13-28-49(41)56-50-29-14-12-27-45(50)53(46(32-38)51(42)56)43-25-10-7-22-39(43)40-23-8-11-26-44(40)53/h1-33H.

What are the key properties of 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 711.87 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 90307242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).