3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole

C44H27NO — CID 170041254

About 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole

3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole (PubChem CID 170041254) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole.

Molecular Properties

• Compound Name: 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole
• PubChem CID: 170041254
• Molecular Formula: C44H27NO
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole
• SMILES: c1ccc(-n2c3cc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5O6)cc4)ccc3c3cc4ccccc4cc32)cc1
• InChI: InChI=1S/C44H27NO/c1-2-11-33(12-3-1)45-40-27-32(21-22-35(40)39-25-30-9-4-5-10-31(30)26-41(39)45)28-17-19-29(20-18-28)34-23-24-43-44-37(34)14-8-15-38(44)36-13-6-7-16-42(36)46-43/h1-27H
• InChIKey: PPBGSZZGMRVASI-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 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole?

The IUPAC name of 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole (CID 170041254) is 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole.

What is the SMILES notation for 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole?

The canonical SMILES for 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole is c1ccc(-n2c3cc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5O6)cc4)ccc3c3cc4ccccc4cc32)cc1.

What is the InChIKey of 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole?

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

What are the key properties of 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole?

3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-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 3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole is sourced from PubChem (CID 170041254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).