2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene]

C48H31N3S — CID 145313663

About 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene]

2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene] (PubChem CID 145313663) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene].

Molecular Properties

• Compound Name: 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene]
• PubChem CID: 145313663
• Molecular Formula: C48H31N3S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.22
• IUPAC Name: 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene]
• SMILES: C1=CCC=C(c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-n4c5ccccc5c5cccc3c54)n2)C=C1
• InChI: InChI=1S/C48H31N3S/c1-2-5-16-31(15-4-1)40-30-41(32-17-6-3-7-18-32)50-47(49-40)33-27-28-45-39(29-33)48(37-22-10-13-26-44(37)52-45)36-21-9-12-25-43(36)51-42-24-11-8-19-34(42)35-20-14-23-38(48)46(35)51/h1-4,6-30H,5H2
• InChIKey: MLERKEWYXCRIFP-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene]?

The IUPAC name of 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene] (CID 145313663) is 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene].

What is the SMILES notation for 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene]?

The canonical SMILES for 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene] is C1=CCC=C(c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-n4c5ccccc5c5cccc3c54)n2)C=C1.

What is the InChIKey of 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene]?

The InChIKey is MLERKEWYXCRIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c1-2-5-16-31(15-4-1)40-30-41(32-17-6-3-7-18-32)50-47(49-40)33-27-28-45-39(29-33)48(37-22-10-13-26-44(37)52-45)36-21-9-12-25-43(36)51-42-24-11-8-19-34(42)35-20-14-23-38(48)46(35)51/h1-4,6-30H,5H2.

What are the key properties of 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene]?

2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene] has a molecular weight of 681.86 g/mol, XLogP of 11.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-cyclohepta-1,4,6-trien-1-yl-6-phenylpyrimidin-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'-thioxanthene] is sourced from PubChem (CID 145313663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).