17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C27H22BrNO2 — CID 71675664

About 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 71675664) has the molecular formula C27H22BrNO2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
• PubChem CID: 71675664
• Molecular Formula: C27H22BrNO2
• Molecular Weight: 472.38 g/mol
• Exact Mass: 471.08
• IUPAC Name: 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
• SMILES: CC(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(c3ccc(Br)cc3)C(=O)C12
• InChI: InChI=1S/C27H22BrNO2/c1-14(2)15-7-12-20-21(13-15)23-19-6-4-3-5-18(19)22(20)24-25(23)27(31)29(26(24)30)17-10-8-16(28)9-11-17/h3-14,22-25H,1-2H3
• InChIKey: AKHQTQDPJLNGGM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.38
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The IUPAC name of 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 71675664) is 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The canonical SMILES for 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CC(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(c3ccc(Br)cc3)C(=O)C12.

What is the InChIKey of 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The InChIKey is AKHQTQDPJLNGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO2/c1-14(2)15-7-12-20-21(13-15)23-19-6-4-3-5-18(19)22(20)24-25(23)27(31)29(26(24)30)17-10-8-16(28)9-11-17/h3-14,22-25H,1-2H3.

What are the key properties of 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 472.38 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 71675664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).