12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C44H27N3 — CID 137425800

About 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 137425800) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 137425800
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc2cc(-c3cnc4ccccc4n3)c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)cc2c1
• InChI: InChI=1S/C44H27N3/c1-2-12-32-26-37(40-27-45-38-15-7-8-16-39(38)46-40)36(25-31(32)11-1)30-17-21-33(22-18-30)47-41-23-19-28-9-3-5-13-34(28)43(41)44-35-14-6-4-10-29(35)20-24-42(44)47/h1-27H
• InChIKey: YEKHROWWDXOKIH-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 137425800) is 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2cc(-c3cnc4ccccc4n3)c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)cc2c1.

What is the InChIKey of 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is YEKHROWWDXOKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-2-12-32-26-37(40-27-45-38-15-7-8-16-39(38)46-40)36(25-31(32)11-1)30-17-21-33(22-18-30)47-41-23-19-28-9-3-5-13-34(28)43(41)44-35-14-6-4-10-29(35)20-24-42(44)47/h1-27H.

What are the key properties of 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 597.72 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3-quinoxalin-2-ylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 137425800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).