10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C28H21ClN6O5 — CID 4547994

About 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4547994) has the molecular formula C28H21ClN6O5 and a molecular weight of 556.97 g/mol. Its IUPAC name is 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4547994
• Molecular Formula: C28H21ClN6O5
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.13
• IUPAC Name: 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: O=c1n(-c2ccccc2)c(=O)n2n1CC=C1C2Cn2c(=O)n(-c3ccccc3)c(=O)n2C1c1cc(Cl)ccc1O
• InChI: InChI=1S/C28H21ClN6O5/c29-17-11-12-23(36)21(15-17)24-20-13-14-30-25(37)32(18-7-3-1-4-8-18)27(39)34(30)22(20)16-31-26(38)33(28(40)35(24)31)19-9-5-2-6-10-19/h1-13,15,22,24,36H,14,16H2
• InChIKey: MGPBMLXZXITTAF-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 118.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4547994) is 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=c1n(-c2ccccc2)c(=O)n2n1CC=C1C2Cn2c(=O)n(-c3ccccc3)c(=O)n2C1c1cc(Cl)ccc1O.

What is the InChIKey of 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is MGPBMLXZXITTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O5/c29-17-11-12-23(36)21(15-17)24-20-13-14-30-25(37)32(18-7-3-1-4-8-18)27(39)34(30)22(20)16-31-26(38)33(28(40)35(24)31)19-9-5-2-6-10-19/h1-13,15,22,24,36H,14,16H2.

What are the key properties of 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 556.97 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 4547994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).