16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C42H25N3O — CID 155020559

About 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 155020559) has the molecular formula C42H25N3O and a molecular weight of 587.68 g/mol. Its IUPAC name is 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 155020559
• Molecular Formula: C42H25N3O
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.20
• IUPAC Name: 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc(-c2ccccc2-c2nc3ccccc3nc2-n2c3ccccc3c3cc4c(cc32)oc2ccc3ccccc3c24)cc1
• InChI: InChI=1S/C42H25N3O/c1-2-12-26(13-3-1)28-15-6-7-18-31(28)41-42(44-35-20-10-9-19-34(35)43-41)45-36-21-11-8-17-30(36)32-24-33-39(25-37(32)45)46-38-23-22-27-14-4-5-16-29(27)40(33)38/h1-25H
• InChIKey: ZYVWFVRQIMQAHT-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 155020559) is 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(-c2ccccc2-c2nc3ccccc3nc2-n2c3ccccc3c3cc4c(cc32)oc2ccc3ccccc3c24)cc1.

What is the InChIKey of 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is ZYVWFVRQIMQAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O/c1-2-12-26(13-3-1)28-15-6-7-18-31(28)41-42(44-35-20-10-9-19-34(35)43-41)45-36-21-11-8-17-30(36)32-24-33-39(25-37(32)45)46-38-23-22-27-14-4-5-16-29(27)40(33)38/h1-25H.

What are the key properties of 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 587.68 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 155020559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).