2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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

C88H50N4O2S2 — CID 155247029

About 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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 155247029) has the molecular formula C88H50N4O2S2 and a molecular weight of 1259.53 g/mol. Its IUPAC name is 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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: 155247029
• Molecular Formula: C88H50N4O2S2
• Molecular Weight: 1259.53 g/mol
• Exact Mass: 1258.34
• IUPAC Name: 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6nc7cc(-c8cccc(-c9nc%10ccccc%10c%10c(-c%11cccc(-c%12cccc(-c%13nc%14ccccc%14s%13)c%12)c%11)c%11c(cc9%10)oc9ccccc9%11)c8)ccc7s6)cc5)c4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C88H50N4O2S2/c1-2-18-52(19-3-1)85-67-49-75-83(65-30-6-11-35-73(65)93-75)79(81(67)63-28-4-8-32-69(63)89-85)59-24-14-20-54(44-59)51-38-40-53(41-39-51)87-92-72-48-58(42-43-78(72)96-87)56-22-16-26-61(46-56)86-68-50-76-84(66-31-7-12-36-74(66)94-76)80(82(68)64-29-5-9-33-70(64)90-86)60-25-15-21-55(45-60)57-23-17-27-62(47-57)88-91-71-34-10-13-37-77(71)95-88/h1-50H
• InChIKey: CFYJBYDETNIBDR-UHFFFAOYSA-N
• XLogP: 25.11
• TPSA: 77.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.53
LogP ≤ 5	25.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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 155247029) is 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6nc7cc(-c8cccc(-c9nc%10ccccc%10c%10c(-c%11cccc(-c%12cccc(-c%13nc%14ccccc%14s%13)c%12)c%11)c%11c(cc9%10)oc9ccccc9%11)c8)ccc7s6)cc5)c4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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 CFYJBYDETNIBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H50N4O2S2/c1-2-18-52(19-3-1)85-67-49-75-83(65-30-6-11-35-73(65)93-75)79(81(67)63-28-4-8-32-69(63)89-85)59-24-14-20-54(44-59)51-38-40-53(41-39-51)87-92-72-48-58(42-43-78(72)96-87)56-22-16-26-61(46-56)86-68-50-76-84(66-31-7-12-36-74(66)94-76)80(82(68)64-29-5-9-33-70(64)90-86)60-25-15-21-55(45-60)57-23-17-27-62(47-57)88-91-71-34-10-13-37-77(71)95-88/h1-50H.

What are the key properties of 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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 1259.53 g/mol, XLogP of 25.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-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-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]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 155247029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).