5-chloro-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]

C35H20ClN3S — CID 165162448

About 5-chloro-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-chloro-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 165162448) has the molecular formula C35H20ClN3S and a molecular weight of 550.09 g/mol. Its IUPAC name is 5-chloro-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-chloro-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: 165162448
• Molecular Formula: C35H20ClN3S
• Molecular Weight: 550.09 g/mol
• Exact Mass: 549.11
• IUPAC Name: 5-chloro-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: Clc1cnc2c(c1)C1(c3ccccc3-c3c1ccc1c3Sc3ccccc3N1c1ccccc1)c1cccnc1-2
• InChI: InChI=1S/C35H20ClN3S/c36-21-19-27-33(38-20-21)32-26(13-8-18-37-32)35(27)24-12-5-4-11-23(24)31-25(35)16-17-29-34(31)40-30-15-7-6-14-28(30)39(29)22-9-2-1-3-10-22/h1-20H
• InChIKey: HMSYEYDWBBWNSQ-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.09
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-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-chloro-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 165162448) is 5-chloro-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-chloro-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-chloro-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 Clc1cnc2c(c1)C1(c3ccccc3-c3c1ccc1c3Sc3ccccc3N1c1ccccc1)c1cccnc1-2.

What is the InChIKey of 5-chloro-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 HMSYEYDWBBWNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20ClN3S/c36-21-19-27-33(38-20-21)32-26(13-8-18-37-32)35(27)24-12-5-4-11-23(24)31-25(35)16-17-29-34(31)40-30-15-7-6-14-28(30)39(29)22-9-2-1-3-10-22/h1-20H.

What are the key properties of 5-chloro-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-chloro-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 550.09 g/mol, XLogP of 9.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-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 165162448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).