14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C42H25NO2 — CID 90191516

About 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 90191516) has the molecular formula C42H25NO2 and a molecular weight of 575.67 g/mol. Its IUPAC name is 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 90191516
• Molecular Formula: C42H25NO2
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.19
• IUPAC Name: 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc2c(c1)oc1c(-c3ccc(-c4ccc(-n5c6ccccc6c6c7c(ccc65)oc5ccccc57)cc4)cc3)cccc12
• InChI: InChI=1S/C42H25NO2/c1-4-13-35-33(9-1)40-36(24-25-39-41(40)34-10-3-6-15-38(34)44-39)43(35)29-22-20-27(21-23-29)26-16-18-28(19-17-26)30-11-7-12-32-31-8-2-5-14-37(31)45-42(30)32/h1-25H
• InChIKey: MFAWYEKELKUCJB-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 31.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 90191516) is 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc2c(c1)oc1c(-c3ccc(-c4ccc(-n5c6ccccc6c6c7c(ccc65)oc5ccccc57)cc4)cc3)cccc12.

What is the InChIKey of 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is MFAWYEKELKUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NO2/c1-4-13-35-33(9-1)40-36(24-25-39-41(40)34-10-3-6-15-38(34)44-39)43(35)29-22-20-27(21-23-29)26-16-18-28(19-17-26)30-11-7-12-32-31-8-2-5-14-37(31)45-42(30)32/h1-25H.

What are the key properties of 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 575.67 g/mol, XLogP of 11.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 90191516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).