10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine]

C41H25N5S2 — CID 138497202

About 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine]

10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine] (PubChem CID 138497202) has the molecular formula C41H25N5S2 and a molecular weight of 651.82 g/mol. Its IUPAC name is 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine].

Molecular Properties

• Compound Name: 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine]
• PubChem CID: 138497202
• Molecular Formula: C41H25N5S2
• Molecular Weight: 651.82 g/mol
• Exact Mass: 651.16
• IUPAC Name: 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine]
• SMILES: c1ccc(-c2cc(-c3ccc(N4c5ccccc5C5(c6cccnc64)c4ccsc4-c4sccc45)cc3)nc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C41H25N5S2/c1-2-9-26(10-3-1)34-25-35(45-39(44-34)33-13-6-7-21-42-33)27-15-17-28(18-16-27)46-36-14-5-4-11-29(36)41(32-12-8-22-43-40(32)46)30-19-23-47-37(30)38-31(41)20-24-48-38/h1-25H
• InChIKey: SXEXTXHUWBHYDO-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 54.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine]?

The IUPAC name of 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine] (CID 138497202) is 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine].

What is the SMILES notation for 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine]?

The canonical SMILES for 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine] is c1ccc(-c2cc(-c3ccc(N4c5ccccc5C5(c6cccnc64)c4ccsc4-c4sccc45)cc3)nc(-c3ccccn3)n2)cc1.

What is the InChIKey of 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine]?

The InChIKey is SXEXTXHUWBHYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5S2/c1-2-9-26(10-3-1)34-25-35(45-39(44-34)33-13-6-7-21-42-33)27-15-17-28(18-16-27)46-36-14-5-4-11-29(36)41(32-12-8-22-43-40(32)46)30-19-23-47-37(30)38-31(41)20-24-48-38/h1-25H.

What are the key properties of 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine]?

10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine] has a molecular weight of 651.82 g/mol, XLogP of 10.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10'-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,5'-benzo[b][1,8]naphthyridine] is sourced from PubChem (CID 138497202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).