2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole

C44H27NO — CID 170039373

About 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole

2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole (PubChem CID 170039373) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole.

Molecular Properties

• Compound Name: 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole
• PubChem CID: 170039373
• Molecular Formula: C44H27NO
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole
• SMILES: c1ccc(-n2c3ccc(-c4ccccc4-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3c3cc4ccccc4cc32)cc1
• InChI: InChI=1S/C44H27NO/c1-2-14-33(15-3-1)45-40-22-20-31(25-37(40)38-24-29-10-4-5-11-30(29)27-41(38)45)34-16-6-7-17-35(34)32-21-23-42-39(26-32)36-18-8-12-28-13-9-19-43(46-42)44(28)36/h1-27H
• InChIKey: GURQSXAVCUDTHR-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole?

The IUPAC name of 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole (CID 170039373) is 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole.

What is the SMILES notation for 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole?

The canonical SMILES for 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole is c1ccc(-n2c3ccc(-c4ccccc4-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3c3cc4ccccc4cc32)cc1.

What is the InChIKey of 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole?

The InChIKey is GURQSXAVCUDTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NO/c1-2-14-33(15-3-1)45-40-22-20-31(25-37(40)38-24-29-10-4-5-11-30(29)27-41(38)45)34-16-6-7-17-35(34)32-21-23-42-39(26-32)36-18-8-12-28-13-9-19-43(46-42)44(28)36/h1-27H.

What are the key properties of 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole?

2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole has a molecular weight of 585.71 g/mol, XLogP of 12.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-5-phenylbenzo[b]carbazole is sourced from PubChem (CID 170039373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).