5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

C40H24BrN — CID 58050178

About 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (PubChem CID 58050178) has the molecular formula C40H24BrN and a molecular weight of 598.54 g/mol. Its IUPAC name is 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
• PubChem CID: 58050178
• Molecular Formula: C40H24BrN
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.11
• IUPAC Name: 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
• SMILES: Brc1ccc(-c2ccc3c(c2)c2c4ccc5cccc6ccc(cc2n3-c2ccc(-c3ccccc3)cc2)c4c65)cc1
• InChI: InChI=1S/C40H24BrN/c41-32-17-11-27(12-18-32)30-16-22-36-35(23-30)40-34-21-15-29-8-4-7-28-9-10-31(39(34)38(28)29)24-37(40)42(36)33-19-13-26(14-20-33)25-5-2-1-3-6-25/h1-24H
• InChIKey: JJTYEHHFUTZBDU-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (CID 58050178) is 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is Brc1ccc(-c2ccc3c(c2)c2c4ccc5cccc6ccc(cc2n3-c2ccc(-c3ccccc3)cc2)c4c65)cc1.

What is the InChIKey of 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?

The InChIKey is JJTYEHHFUTZBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24BrN/c41-32-17-11-27(12-18-32)30-16-22-36-35(23-30)40-34-21-15-29-8-4-7-28-9-10-31(39(34)38(28)29)24-37(40)42(36)33-19-13-26(14-20-33)25-5-2-1-3-6-25/h1-24H.

What are the key properties of 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?

5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene has a molecular weight of 598.54 g/mol, XLogP of 11.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-9-(4-phenylphenyl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 58050178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).