4'-[4-(5-methyl-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'-thioxanthene]

C54H35N3S — CID 146519501

About 4'-[4-(5-methyl-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'-thioxanthene]

4'-[4-(5-methyl-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'-thioxanthene] (PubChem CID 146519501) has the molecular formula C54H35N3S and a molecular weight of 757.96 g/mol. Its IUPAC name is 4'-[4-(5-methyl-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'-thioxanthene].

Molecular Properties

• Compound Name: 4'-[4-(5-methyl-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'-thioxanthene]
• PubChem CID: 146519501
• Molecular Formula: C54H35N3S
• Molecular Weight: 757.96 g/mol
• Exact Mass: 757.26
• IUPAC Name: 4'-[4-(5-methyl-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'-thioxanthene]
• SMILES: Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
• InChI: InChI=1S/C54H35N3S/c1-34-49(36-16-4-2-5-17-36)55-53(38-18-6-3-7-19-38)56-50(34)37-32-30-35(31-33-37)39-21-14-26-45-52(39)58-48-29-13-10-24-43(48)54(45)42-23-9-12-28-47(42)57-46-27-11-8-20-40(46)41-22-15-25-44(54)51(41)57/h2-33H,1H3
• InChIKey: QVOVYILHFJGJJD-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.96
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4'-[4-(5-methyl-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'-thioxanthene]?

The IUPAC name of 4'-[4-(5-methyl-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'-thioxanthene] (CID 146519501) is 4'-[4-(5-methyl-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'-thioxanthene].

What is the SMILES notation for 4'-[4-(5-methyl-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'-thioxanthene]?

The canonical SMILES for 4'-[4-(5-methyl-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'-thioxanthene] is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of 4'-[4-(5-methyl-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'-thioxanthene]?

The InChIKey is QVOVYILHFJGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3S/c1-34-49(36-16-4-2-5-17-36)55-53(38-18-6-3-7-19-38)56-50(34)37-32-30-35(31-33-37)39-21-14-26-45-52(39)58-48-29-13-10-24-43(48)54(45)42-23-9-12-28-47(42)57-46-27-11-8-20-40(46)41-22-15-25-44(54)51(41)57/h2-33H,1H3.

What are the key properties of 4'-[4-(5-methyl-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'-thioxanthene]?

4'-[4-(5-methyl-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'-thioxanthene] has a molecular weight of 757.96 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[4-(5-methyl-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'-thioxanthene] is sourced from PubChem (CID 146519501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).