2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]

C51H31N3S2 — CID 138497175

About 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]

2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] (PubChem CID 138497175) has the molecular formula C51H31N3S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene].

Molecular Properties

• Compound Name: 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• PubChem CID: 138497175
• Molecular Formula: C51H31N3S2
• Molecular Weight: 749.96 g/mol
• Exact Mass: 749.20
• IUPAC Name: 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• SMILES: c1ccc(-c2cc(-c3cccc(N4c5cc6ccccc6cc5C5(c6cc7ccccc7cc64)c4ccsc4-c4sccc45)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H31N3S2/c1-3-12-32(13-4-1)44-31-45(53-50(52-44)33-14-5-2-6-15-33)38-20-11-21-39(26-38)54-46-29-36-18-9-7-16-34(36)27-42(46)51(40-22-24-55-48(40)49-41(51)23-25-56-49)43-28-35-17-8-10-19-37(35)30-47(43)54/h1-31H
• InChIKey: FTEGOVJUCSAEEM-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 29.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.96
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] (CID 138497175) is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene].

What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] is c1ccc(-c2cc(-c3cccc(N4c5cc6ccccc6cc5C5(c6cc7ccccc7cc64)c4ccsc4-c4sccc45)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The InChIKey is FTEGOVJUCSAEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-3-12-32(13-4-1)44-31-45(53-50(52-44)33-14-5-2-6-15-33)38-20-11-21-39(26-38)54-46-29-36-18-9-7-16-34(36)27-42(46)51(40-22-24-55-48(40)49-41(51)23-25-56-49)43-28-35-17-8-10-19-37(35)30-47(43)54/h1-31H.

What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] has a molecular weight of 749.96 g/mol, XLogP of 14.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] is sourced from PubChem (CID 138497175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).