16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene

C38H25N3O2 — CID 159270166

About 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene

16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene (PubChem CID 159270166) has the molecular formula C38H25N3O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
• PubChem CID: 159270166
• Molecular Formula: C38H25N3O2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.19
• IUPAC Name: 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
• SMILES: c1ccc(N2CN(c3cccc(Oc4ccc5ccc6c(ncc7c8ccccc8oc76)c5c4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C38H25N3O2/c1-2-9-26(10-3-1)40-24-41(35-15-6-5-14-34(35)40)27-11-8-12-28(21-27)42-29-19-17-25-18-20-31-37(32(25)22-29)39-23-33-30-13-4-7-16-36(30)43-38(31)33/h1-23H,24H2
• InChIKey: ISIGIWORESYANB-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 41.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?

The IUPAC name of 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene (CID 159270166) is 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene.

What is the SMILES notation for 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?

The canonical SMILES for 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene is c1ccc(N2CN(c3cccc(Oc4ccc5ccc6c(ncc7c8ccccc8oc76)c5c4)c3)c3ccccc32)cc1.

What is the InChIKey of 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?

The InChIKey is ISIGIWORESYANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3O2/c1-2-9-26(10-3-1)40-24-41(35-15-6-5-14-34(35)40)27-11-8-12-28(21-27)42-29-19-17-25-18-20-31-37(32(25)22-29)39-23-33-30-13-4-7-16-36(30)43-38(31)33/h1-23H,24H2.

What are the key properties of 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?

16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene has a molecular weight of 555.64 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene is sourced from PubChem (CID 159270166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).