11-[3-[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]phenyl]benzo[a]carbazole

C44H27NO — CID 170039445

About 11-[3-[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]phenyl]benzo[a]carbazole

11-[3-[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]phenyl]benzo[a]carbazole (PubChem CID 170039445) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 11-[3-[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]phenyl]benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-[3-[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]phenyl]benzo[a]carbazole
• PubChem CID: 170039445
• Molecular Formula: C44H27NO
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.21
• IUPAC Name: 11-[3-[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]phenyl]benzo[a]carbazole
• SMILES: c1cc(-c2ccccc2-c2ccc3c(c2)-c2cccc4cccc(c24)O3)cc(-n2c3ccccc3c3ccc4ccccc4c32)c1
• InChI: InChI=1S/C44H27NO/c1-2-17-35-28(10-1)22-24-38-36-18-5-6-20-40(36)45(44(35)38)32-14-7-13-30(26-32)33-15-3-4-16-34(33)31-23-25-41-39(27-31)37-19-8-11-29-12-9-21-42(46-41)43(29)37/h1-27H
• InChIKey: ZYPMFKIUIROYFP-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 11-[3-[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]phenyl]benzo[a]carbazole?

The IUPAC name of 11-[3-[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]phenyl]benzo[a]carbazole (CID 170039445) is 11-[3-[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]phenyl]benzo[a]carbazole.

What is the SMILES notation for 11-[3-[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]phenyl]benzo[a]carbazole?

The canonical SMILES for 11-[3-[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]phenyl]benzo[a]carbazole is c1cc(-c2ccccc2-c2ccc3c(c2)-c2cccc4cccc(c24)O3)cc(-n2c3ccccc3c3ccc4ccccc4c32)c1.

What is the InChIKey of 11-[3-[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]phenyl]benzo[a]carbazole?

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

What are the key properties of 11-[3-[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]phenyl]benzo[a]carbazole?

11-[3-[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]phenyl]benzo[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 11-[3-[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]phenyl]benzo[a]carbazole is sourced from PubChem (CID 170039445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).