2'-(2,6-diphenyl-1,2-dihydropyrimidin-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]

C47H31N3S — CID 146519592

About 2'-(2,6-diphenyl-1,2-dihydropyrimidin-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-diphenyl-1,2-dihydropyrimidin-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 146519592) has the molecular formula C47H31N3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 2'-(2,6-diphenyl-1,2-dihydropyrimidin-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-diphenyl-1,2-dihydropyrimidin-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: 146519592
• Molecular Formula: C47H31N3S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.22
• IUPAC Name: 2'-(2,6-diphenyl-1,2-dihydropyrimidin-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: C1=C(c2ccccc2)NC(c2ccccc2)N=C1c1ccc2c(c1)C1(c3ccccc3S2)c2ccccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C47H31N3S/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/h1-29,46,48H
• InChIKey: FFMYTGZFAHFNTB-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-(2,6-diphenyl-1,2-dihydropyrimidin-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-diphenyl-1,2-dihydropyrimidin-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 146519592) is 2'-(2,6-diphenyl-1,2-dihydropyrimidin-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-diphenyl-1,2-dihydropyrimidin-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-diphenyl-1,2-dihydropyrimidin-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 C1=C(c2ccccc2)NC(c2ccccc2)N=C1c1ccc2c(c1)C1(c3ccccc3S2)c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 2'-(2,6-diphenyl-1,2-dihydropyrimidin-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 FFMYTGZFAHFNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3S/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/h1-29,46,48H.

What are the key properties of 2'-(2,6-diphenyl-1,2-dihydropyrimidin-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-diphenyl-1,2-dihydropyrimidin-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 669.85 g/mol, XLogP of 11.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(2,6-diphenyl-1,2-dihydropyrimidin-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 146519592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).