4-chloro-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]phenoxazine]

C40H23ClN4O2 — CID 165162619

About 4-chloro-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]phenoxazine]

4-chloro-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]phenoxazine] (PubChem CID 165162619) has the molecular formula C40H23ClN4O2 and a molecular weight of 627.10 g/mol. Its IUPAC name is 4-chloro-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]phenoxazine].

Molecular Properties

• Compound Name: 4-chloro-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]phenoxazine]
• PubChem CID: 165162619
• Molecular Formula: C40H23ClN4O2
• Molecular Weight: 627.10 g/mol
• Exact Mass: 626.15
• IUPAC Name: 4-chloro-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]phenoxazine]
• SMILES: Clc1ccc2c(n1)-c1ncccc1C21c2ccccc2Oc2c1ccc1c2Oc2ccccc2N1c1ccccc1-c1ccncc1
• InChI: InChI=1S/C40H23ClN4O2/c41-35-18-16-28-37(44-35)36-27(10-7-21-43-36)40(28)26-9-2-5-13-33(26)46-38-29(40)15-17-32-39(38)47-34-14-6-4-12-31(34)45(32)30-11-3-1-8-25(30)24-19-22-42-23-20-24/h1-23H
• InChIKey: UGUBUQHATKUBQQ-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 60.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.10
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-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]phenoxazine]?

The IUPAC name of 4-chloro-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]phenoxazine] (CID 165162619) is 4-chloro-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]phenoxazine].

What is the SMILES notation for 4-chloro-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]phenoxazine]?

The canonical SMILES for 4-chloro-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]phenoxazine] is Clc1ccc2c(n1)-c1ncccc1C21c2ccccc2Oc2c1ccc1c2Oc2ccccc2N1c1ccccc1-c1ccncc1.

What is the InChIKey of 4-chloro-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]phenoxazine]?

The InChIKey is UGUBUQHATKUBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23ClN4O2/c41-35-18-16-28-37(44-35)36-27(10-7-21-43-36)40(28)26-9-2-5-13-33(26)46-38-29(40)15-17-32-39(38)47-34-14-6-4-12-31(34)45(32)30-11-3-1-8-25(30)24-19-22-42-23-20-24/h1-23H.

What are the key properties of 4-chloro-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]phenoxazine]?

4-chloro-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]phenoxazine] has a molecular weight of 627.10 g/mol, XLogP of 10.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-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]phenoxazine] is sourced from PubChem (CID 165162619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).