10'-[4-[6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidin-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]

C47H29N5S2 — CID 138497201

About 10'-[4-[6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidin-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-(4-pyridin-2-ylphenyl)pyrimidin-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 138497201) has the molecular formula C47H29N5S2 and a molecular weight of 727.92 g/mol. Its IUPAC name is 10'-[4-[6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidin-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-(4-pyridin-2-ylphenyl)pyrimidin-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: 138497201
• Molecular Formula: C47H29N5S2
• Molecular Weight: 727.92 g/mol
• Exact Mass: 727.19
• IUPAC Name: 10'-[4-[6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidin-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(-c3ccc(-c4ccccn4)cc3)n2)cc1
• InChI: InChI=1S/C47H29N5S2/c1-2-9-30(10-3-1)40-29-41(51-45(50-40)33-17-15-31(16-18-33)39-13-6-7-25-48-39)32-19-21-34(22-20-32)52-42-14-5-4-11-35(42)47(38-12-8-26-49-46(38)52)36-23-27-53-43(36)44-37(47)24-28-54-44/h1-29H
• InChIKey: CRFOFHTXOMGDOC-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 54.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.92
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10'-[4-[6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidin-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-(4-pyridin-2-ylphenyl)pyrimidin-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 138497201) is 10'-[4-[6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidin-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-(4-pyridin-2-ylphenyl)pyrimidin-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-(4-pyridin-2-ylphenyl)pyrimidin-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(-c3ccc(-c4ccccn4)cc3)n2)cc1.

What is the InChIKey of 10'-[4-[6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidin-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 CRFOFHTXOMGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S2/c1-2-9-30(10-3-1)40-29-41(51-45(50-40)33-17-15-31(16-18-33)39-13-6-7-25-48-39)32-19-21-34(22-20-32)52-42-14-5-4-11-35(42)47(38-12-8-26-49-46(38)52)36-23-27-53-43(36)44-37(47)24-28-54-44/h1-29H.

What are the key properties of 10'-[4-[6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidin-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-(4-pyridin-2-ylphenyl)pyrimidin-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 727.92 g/mol, XLogP of 12.20, 5 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-(4-pyridin-2-ylphenyl)pyrimidin-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 138497201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).