2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C50H30N2OS — CID 155246965

About 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246965) has the molecular formula C50H30N2OS and a molecular weight of 706.87 g/mol. Its IUPAC name is 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246965
• Molecular Formula: C50H30N2OS
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.21
• IUPAC Name: 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3cc(-c4cccc(-c5cccc(-c6nc7ccccc7c7c(-c8ccccc8)c8c(cc67)oc6ccccc68)c5)c4)ccc3s2)cc1
• InChI: InChI=1S/C50H30N2OS/c1-3-13-31(14-4-1)46-47-38-21-7-9-23-41(38)51-49(40(47)30-44-48(46)39-22-8-10-24-43(39)53-44)37-20-12-19-35(28-37)33-17-11-18-34(27-33)36-25-26-45-42(29-36)52-50(54-45)32-15-5-2-6-16-32/h1-30H
• InChIKey: IVCRUWPTDMLSLC-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	14.23
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-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246965) is 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc3cc(-c4cccc(-c5cccc(-c6nc7ccccc7c7c(-c8ccccc8)c8c(cc67)oc6ccccc68)c5)c4)ccc3s2)cc1.

What is the InChIKey of 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is IVCRUWPTDMLSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-3-13-31(14-4-1)46-47-38-21-7-9-23-41(38)51-49(40(47)30-44-48(46)39-22-8-10-24-43(39)53-44)37-20-12-19-35(28-37)33-17-11-18-34(27-33)36-25-26-45-42(29-36)52-50(54-45)32-15-5-2-6-16-32/h1-30H.

What are the key properties of 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 706.87 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-14-[3-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).