2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole

C45H26N2O2 — CID 167453402

About 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole

2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole (PubChem CID 167453402) has the molecular formula C45H26N2O2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole
• PubChem CID: 167453402
• Molecular Formula: C45H26N2O2
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.20
• IUPAC Name: 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole
• SMILES: c1ccc(-c2cc3oc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)nc3c3c2oc2ccccc23)cc1
• InChI: InChI=1S/C45H26N2O2/c1-2-10-27(11-3-1)35-26-40-43(42-34-16-8-9-17-39(34)48-44(35)42)46-45(49-40)29-18-21-32(22-19-29)47-37-23-20-28-12-6-7-15-33(28)41(37)36-24-30-13-4-5-14-31(30)25-38(36)47/h1-26H
• InChIKey: IXSAWFGCKLWJNM-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 44.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole?

The IUPAC name of 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole (CID 167453402) is 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole.

What is the SMILES notation for 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole?

The canonical SMILES for 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole is c1ccc(-c2cc3oc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)nc3c3c2oc2ccccc23)cc1.

What is the InChIKey of 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole?

The InChIKey is IXSAWFGCKLWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2O2/c1-2-10-27(11-3-1)35-26-40-43(42-34-16-8-9-17-39(34)48-44(35)42)46-45(49-40)29-18-21-32(22-19-29)47-37-23-20-28-12-6-7-15-33(28)41(37)36-24-30-13-4-5-14-31(30)25-38(36)47/h1-26H.

What are the key properties of 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole?

2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole has a molecular weight of 626.72 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167453402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).