3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole

C44H27NO — CID 170043910

About 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole

3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole (PubChem CID 170043910) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole.

Molecular Properties

• Compound Name: 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole
• PubChem CID: 170043910
• Molecular Formula: C44H27NO
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3c4ccc(-c5cccc(-c6ccc7c8c(cccc68)-c6ccccc6O7)c5)cc4ccc32)cc1
• InChI: InChI=1S/C44H27NO/c1-2-12-32(13-3-1)45-39-18-6-4-15-38(39)43-34-22-20-29(27-31(34)21-24-40(43)45)28-10-8-11-30(26-28)33-23-25-42-44-36(33)16-9-17-37(44)35-14-5-7-19-41(35)46-42/h1-27H
• InChIKey: UURWKZSJTCXRID-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-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole?

The IUPAC name of 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole (CID 170043910) is 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole.

What is the SMILES notation for 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole?

The canonical SMILES for 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole is c1ccc(-n2c3ccccc3c3c4ccc(-c5cccc(-c6ccc7c8c(cccc68)-c6ccccc6O7)c5)cc4ccc32)cc1.

What is the InChIKey of 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole?

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

What are the key properties of 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole?

3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-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 3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole is sourced from PubChem (CID 170043910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).