4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]

C46H28N4OS — CID 165162385

About 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]

4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] (PubChem CID 165162385) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine].

Molecular Properties

• Compound Name: 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]
• PubChem CID: 165162385
• Molecular Formula: C46H28N4OS
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.20
• IUPAC Name: 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]
• SMILES: c1ccc(-c2ccc3c(n2)-c2ncccc2C32c3ccccc3Oc3c2ccc2c3Sc3ccccc3N2c2ccccc2-c2ccncc2)cc1
• InChI: InChI=1S/C46H28N4OS/c1-2-11-30(12-3-1)36-22-20-34-43(49-36)42-33(15-10-26-48-42)46(34)32-14-5-8-18-40(32)51-44-35(46)21-23-39-45(44)52-41-19-9-7-17-38(41)50(39)37-16-6-4-13-31(37)29-24-27-47-28-25-29/h1-28H
• InChIKey: JYQNULFOEATHDE-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]?

The IUPAC name of 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] (CID 165162385) is 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine].

What is the SMILES notation for 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]?

The canonical SMILES for 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] is c1ccc(-c2ccc3c(n2)-c2ncccc2C32c3ccccc3Oc3c2ccc2c3Sc3ccccc3N2c2ccccc2-c2ccncc2)cc1.

What is the InChIKey of 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]?

The InChIKey is JYQNULFOEATHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-2-11-30(12-3-1)36-22-20-34-43(49-36)42-33(15-10-26-48-42)46(34)32-14-5-8-18-40(32)51-44-35(46)21-23-39-45(44)52-41-19-9-7-17-38(41)50(39)37-16-6-4-13-31(37)29-24-27-47-28-25-29/h1-28H.

What are the key properties of 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]?

4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] has a molecular weight of 684.82 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-5'-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] is sourced from PubChem (CID 165162385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).