9-[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]-7-phenylbenzo[c]carbazole

C44H27NO — CID 170043038

About 9-[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]-7-phenylbenzo[c]carbazole

9-[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]-7-phenylbenzo[c]carbazole (PubChem CID 170043038) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 9-[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]-7-phenylbenzo[c]carbazole.

Molecular Properties

• Compound Name: 9-[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]-7-phenylbenzo[c]carbazole
• PubChem CID: 170043038
• Molecular Formula: C44H27NO
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.21
• IUPAC Name: 9-[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]-7-phenylbenzo[c]carbazole
• SMILES: c1ccc(-n2c3cc(-c4ccccc4-c4ccc5c(c4)-c4cccc6cccc(c46)O5)ccc3c3c4ccccc4ccc32)cc1
• InChI: InChI=1S/C44H27NO/c1-2-13-32(14-3-1)45-39-24-21-28-10-4-5-17-35(28)44(39)37-23-20-31(27-40(37)45)34-16-7-6-15-33(34)30-22-25-41-38(26-30)36-18-8-11-29-12-9-19-42(46-41)43(29)36/h1-27H
• InChIKey: FBQNSJFEULREIB-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 9-[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]-7-phenylbenzo[c]carbazole?

The IUPAC name of 9-[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]-7-phenylbenzo[c]carbazole (CID 170043038) is 9-[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]-7-phenylbenzo[c]carbazole.

What is the SMILES notation for 9-[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]-7-phenylbenzo[c]carbazole?

The canonical SMILES for 9-[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]-7-phenylbenzo[c]carbazole is c1ccc(-n2c3cc(-c4ccccc4-c4ccc5c(c4)-c4cccc6cccc(c46)O5)ccc3c3c4ccccc4ccc32)cc1.

What is the InChIKey of 9-[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]-7-phenylbenzo[c]carbazole?

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

What are the key properties of 9-[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]-7-phenylbenzo[c]carbazole?

9-[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]-7-phenylbenzo[c]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 9-[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]-7-phenylbenzo[c]carbazole is sourced from PubChem (CID 170043038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).