3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole

C44H27NO — CID 170039841

About 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole

3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole (PubChem CID 170039841) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole.

Molecular Properties

• Compound Name: 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
• PubChem CID: 170039841
• Molecular Formula: C44H27NO
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3ccc4cc(-c5ccccc5-c5ccc6c7c(cccc57)-c5ccccc5O6)ccc4c32)cc1
• InChI: InChI=1S/C44H27NO/c1-2-11-30(12-3-1)45-40-19-8-6-15-35(40)39-24-22-29-27-28(21-23-32(29)44(39)45)31-13-4-5-14-33(31)34-25-26-42-43-37(34)17-10-18-38(43)36-16-7-9-20-41(36)46-42/h1-27H
• InChIKey: STQGCRWPXMGUBP-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-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole?

The IUPAC name of 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole (CID 170039841) is 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole.

What is the SMILES notation for 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole?

The canonical SMILES for 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole is c1ccc(-n2c3ccccc3c3ccc4cc(-c5ccccc5-c5ccc6c7c(cccc57)-c5ccccc5O6)ccc4c32)cc1.

What is the InChIKey of 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole?

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

What are the key properties of 3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole?

3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]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-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole is sourced from PubChem (CID 170039841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).