5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]

C57H35N5S — CID 165162638

About 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]

5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine] (PubChem CID 165162638) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine].

Molecular Properties

• Compound Name: 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]
• PubChem CID: 165162638
• Molecular Formula: C57H35N5S
• Molecular Weight: 822.01 g/mol
• Exact Mass: 821.26
• IUPAC Name: 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cnc5c(c4)C4(c6ccccc6-c6c4ccc4c6Sc6ccccc6N4c4ccccc4)c4cccnc4-5)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C57H35N5S/c1-4-16-36(17-5-1)47-34-48(61-56(60-47)37-18-6-2-7-19-37)39-21-14-20-38(32-39)40-33-46-54(59-35-40)53-45(26-15-31-58-53)57(46)43-25-11-10-24-42(43)52-44(57)29-30-50-55(52)63-51-28-13-12-27-49(51)62(50)41-22-8-3-9-23-41/h1-35H
• InChIKey: JIACSHXROPHQNP-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 54.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.01
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]?

The IUPAC name of 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine] (CID 165162638) is 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine].

What is the SMILES notation for 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]?

The canonical SMILES for 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine] is c1ccc(-c2cc(-c3cccc(-c4cnc5c(c4)C4(c6ccccc6-c6c4ccc4c6Sc6ccccc6N4c4ccccc4)c4cccnc4-5)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]?

The InChIKey is JIACSHXROPHQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-4-16-36(17-5-1)47-34-48(61-56(60-47)37-18-6-2-7-19-37)39-21-14-20-38(32-39)40-33-46-54(59-35-40)53-45(26-15-31-58-53)57(46)43-25-11-10-24-42(43)52-44(57)29-30-50-55(52)63-51-28-13-12-27-49(51)62(50)41-22-8-3-9-23-41/h1-35H.

What are the key properties of 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]?

5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine] has a molecular weight of 822.01 g/mol, XLogP of 14.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine] is sourced from PubChem (CID 165162638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).