5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole

C52H31N3O — CID 170182991

About 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole

5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole (PubChem CID 170182991) has the molecular formula C52H31N3O and a molecular weight of 713.84 g/mol. Its IUPAC name is 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole
• PubChem CID: 170182991
• Molecular Formula: C52H31N3O
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.25
• IUPAC Name: 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc4ccccc4nc3-c3ccc4c5c(cccc35)-c3ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc3O4)c2)cc1
• InChI: InChI=1S/C52H31N3O/c1-2-12-32(13-3-1)33-16-10-17-36(28-33)51-52(54-45-22-8-7-21-44(45)53-51)42-26-27-48-50-40(19-11-20-41(42)50)39-25-24-37(31-49(39)56-48)55-46-23-9-6-18-38(46)43-29-34-14-4-5-15-35(34)30-47(43)55/h1-31H
• InChIKey: BQVODIZQULXDPB-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole?

The IUPAC name of 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole (CID 170182991) is 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole?

The canonical SMILES for 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole is c1ccc(-c2cccc(-c3nc4ccccc4nc3-c3ccc4c5c(cccc35)-c3ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc3O4)c2)cc1.

What is the InChIKey of 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole?

The InChIKey is BQVODIZQULXDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O/c1-2-12-32(13-3-1)33-16-10-17-36(28-33)51-52(54-45-22-8-7-21-44(45)53-51)42-26-27-48-50-40(19-11-20-41(42)50)39-25-24-37(31-49(39)56-48)55-46-23-9-6-18-38(46)43-29-34-14-4-5-15-35(34)30-47(43)55/h1-31H.

What are the key properties of 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole?

5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole has a molecular weight of 713.84 g/mol, XLogP of 13.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[12-[3-(3-phenylphenyl)quinoxalin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole is sourced from PubChem (CID 170182991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).