2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 146577084

About 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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]

2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 146577084) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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: 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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: 146577084
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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(-c2ccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C53H33N3/c1-3-14-34(15-4-1)35-26-28-36(29-27-35)47-33-48(55-52(54-47)37-16-5-2-6-17-37)38-30-31-40-39-18-7-9-21-43(39)53(46(40)32-38)44-22-10-12-25-50(44)56-49-24-11-8-19-41(49)42-20-13-23-45(53)51(42)56/h1-33H
• InChIKey: UNCSSNCVMFJWEH-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 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 146577084) is 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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(-c2ccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)nc(-c4ccccc4)n3)cc2)cc1.

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

What are the key properties of 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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]?

2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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 146577084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).