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

C59H35N3S — CID 146669947

About 2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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 146669947) has the molecular formula C59H35N3S and a molecular weight of 818.02 g/mol. Its IUPAC name is 2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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: 146669947
• Molecular Formula: C59H35N3S
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.26
• IUPAC Name: 2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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(-c2ccccc2-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)n2)cc1
• InChI: InChI=1S/C59H35N3S/c1-2-16-36(17-3-1)38-18-4-5-20-41(38)51-35-52(46-25-14-24-45-43-22-8-13-31-55(43)63-57(45)46)61-58(60-51)37-32-33-40-39-19-6-9-26-47(39)59(50(40)34-37)48-27-10-12-30-54(48)62-53-29-11-7-21-42(53)44-23-15-28-49(59)56(44)62/h1-35H
• InChIKey: PRFKLRSMUINTTI-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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 146669947) is 2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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(-c2ccccc2-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)n2)cc1.

What is the InChIKey of 2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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 PRFKLRSMUINTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3S/c1-2-16-36(17-3-1)38-18-4-5-20-41(38)51-35-52(46-25-14-24-45-43-22-8-13-31-55(43)63-57(45)46)61-58(60-51)37-32-33-40-39-19-6-9-26-47(39)59(50(40)34-37)48-27-10-12-30-54(48)62-53-29-11-7-21-42(53)44-23-15-28-49(59)56(44)62/h1-35H.

What are the key properties of 2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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 818.02 g/mol, XLogP of 15.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-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 146669947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).