2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole

C44H27N3O — CID 129122269

About 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole

2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 129122269) has the molecular formula C44H27N3O and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 129122269
• Molecular Formula: C44H27N3O
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3ccc(-c5nc6ccccc6o5)cc3)c2)nc2ccccc24)cc1
• InChI: InChI=1S/C44H27N3O/c1-2-13-32(14-3-1)47-38-19-8-5-16-34(38)42-39(47)26-25-35-41(42)33-15-4-6-17-36(33)45-43(35)31-12-10-11-30(27-31)28-21-23-29(24-22-28)44-46-37-18-7-9-20-40(37)48-44/h1-27H
• InChIKey: CAVOVCGFJHTUSR-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole (CID 129122269) is 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole is c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3ccc(-c5nc6ccccc6o5)cc3)c2)nc2ccccc24)cc1.

What is the InChIKey of 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is CAVOVCGFJHTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O/c1-2-13-32(14-3-1)47-38-19-8-5-16-34(38)42-39(47)26-25-35-41(42)33-15-4-6-17-36(33)45-43(35)31-12-10-11-30(27-31)28-21-23-29(24-22-28)44-46-37-18-7-9-20-40(37)48-44/h1-27H.

What are the key properties of 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole?

2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 613.72 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 129122269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).