7-[4-(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 170041070

About 7-[4-(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

7-[4-(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 170041070) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 7-[4-(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: 7-[4-(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: 170041070
• Molecular Formula: C44H27NO
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.21
• IUPAC Name: 7-[4-(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(-n2c3ccccc3c3cc4cccc(-c5ccc(-c6ccc7c(c6)-c6cccc8cccc(c68)O7)cc5)c4cc32)cc1
• InChI: InChI=1S/C44H27NO/c1-2-12-33(13-3-1)45-40-17-5-4-14-35(40)38-26-32-11-7-15-34(37(32)27-41(38)45)29-21-19-28(20-22-29)31-23-24-42-39(25-31)36-16-6-9-30-10-8-18-43(46-42)44(30)36/h1-27H
• InChIKey: QCJVYKDGJHNRJE-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 7-[4-(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 7-[4-(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 170041070) is 7-[4-(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 7-[4-(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 7-[4-(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(-n2c3ccccc3c3cc4cccc(-c5ccc(-c6ccc7c(c6)-c6cccc8cccc(c68)O7)cc5)c4cc32)cc1.

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

What are the key properties of 7-[4-(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?

7-[4-(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 7-[4-(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 170041070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).