2'-(2,6-diphenylpyrimidin-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'-thioxanthene]

C47H29N3S — CID 135140007

About 2'-(2,6-diphenylpyrimidin-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'-thioxanthene]

2'-(2,6-diphenylpyrimidin-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'-thioxanthene] (PubChem CID 135140007) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2'-(2,6-diphenylpyrimidin-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'-thioxanthene].

Molecular Properties

• Compound Name: 2'-(2,6-diphenylpyrimidin-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'-thioxanthene]
• PubChem CID: 135140007
• Molecular Formula: C47H29N3S
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.21
• IUPAC Name: 2'-(2,6-diphenylpyrimidin-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'-thioxanthene]
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-n4c5ccccc5c5cccc3c54)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C47H29N3S/c1-3-14-30(15-4-1)39-29-40(49-46(48-39)31-16-5-2-6-17-31)32-26-27-44-38(28-32)47(36-21-9-12-25-43(36)51-44)35-20-8-11-24-42(35)50-41-23-10-7-18-33(41)34-19-13-22-37(47)45(34)50/h1-29H
• InChIKey: CPRZWJJOMMYKCC-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-(2,6-diphenylpyrimidin-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'-thioxanthene]?

The IUPAC name of 2'-(2,6-diphenylpyrimidin-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'-thioxanthene] (CID 135140007) is 2'-(2,6-diphenylpyrimidin-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'-thioxanthene].

What is the SMILES notation for 2'-(2,6-diphenylpyrimidin-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'-thioxanthene]?

The canonical SMILES for 2'-(2,6-diphenylpyrimidin-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'-thioxanthene] is c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-n4c5ccccc5c5cccc3c54)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2'-(2,6-diphenylpyrimidin-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'-thioxanthene]?

The InChIKey is CPRZWJJOMMYKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-14-30(15-4-1)39-29-40(49-46(48-39)31-16-5-2-6-17-31)32-26-27-44-38(28-32)47(36-21-9-12-25-43(36)51-44)35-20-8-11-24-42(35)50-41-23-10-7-18-33(41)34-19-13-22-37(47)45(34)50/h1-29H.

What are the key properties of 2'-(2,6-diphenylpyrimidin-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'-thioxanthene]?

2'-(2,6-diphenylpyrimidin-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'-thioxanthene] has a molecular weight of 667.84 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(2,6-diphenylpyrimidin-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'-thioxanthene] is sourced from PubChem (CID 135140007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).