19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C48H29N3 — CID 139497799

About 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 139497799) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

• Compound Name: 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• PubChem CID: 139497799
• Molecular Formula: C48H29N3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.24
• IUPAC Name: 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• SMILES: c1ccc(-c2cccc(-c3nc4ccccc4nc3-n3c4cccc5c4c4c6c(cccc6c(-c6ccccc6)cc43)-c3ccccc3-5)c2)cc1
• InChI: InChI=1S/C48H29N3/c1-3-14-30(15-4-1)32-18-11-19-33(28-32)47-48(50-41-26-10-9-25-40(41)49-47)51-42-27-13-24-37-35-21-8-7-20-34(35)36-22-12-23-38-39(31-16-5-2-6-17-31)29-43(51)46(44(36)38)45(37)42/h1-29H
• InChIKey: AUBXRSRFRUIIOA-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The IUPAC name of 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 139497799) is 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

What is the SMILES notation for 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The canonical SMILES for 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is c1ccc(-c2cccc(-c3nc4ccccc4nc3-n3c4cccc5c4c4c6c(cccc6c(-c6ccccc6)cc43)-c3ccccc3-5)c2)cc1.

What is the InChIKey of 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The InChIKey is AUBXRSRFRUIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-3-14-30(15-4-1)32-18-11-19-33(28-32)47-48(50-41-26-10-9-25-40(41)49-47)51-42-27-13-24-37-35-21-8-7-20-34(35)36-22-12-23-38-39(31-16-5-2-6-17-31)29-43(51)46(44(36)38)45(37)42/h1-29H.

What are the key properties of 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 647.78 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 139497799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).