2-phenyl-14-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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

C197H119N9O4S3 — CID 162020521

About 2-phenyl-14-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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 162020521) has the molecular formula C197H119N9O4S3 and a molecular weight of 2772.38 g/mol. Its IUPAC name is 2-phenyl-14-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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: 162020521
• Molecular Formula: C197H119N9O4S3
• Molecular Weight: 2772.38 g/mol
• Exact Mass: 2769.85
• IUPAC Name: 2-phenyl-14-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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(-c2nc(-c3ccccc3)c(-c3cccc(-c4ccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)cc4)c3)c(-c3ccccc3)n2)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c(-c8ccccc8)c8c(cc67)oc6ccccc68)cc5)cc4)ccc3s2)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)cc4)ccc3s2)cc1.c1ccc(-c2nc3ccc(-c4ccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)cc4)cc3s2)cc1
• InChI: InChI=1S/C59H37N3O.C50H30N2OS.2C44H26N2OS/c1-5-18-39(19-6-1)52-54-46-28-13-15-30-49(46)60-56(48(54)37-51-55(52)47-29-14-16-31-50(47)63-51)42-34-32-38(33-35-42)44-26-17-27-45(36-44)53-57(40-20-7-2-8-21-40)61-59(43-24-11-4-12-25-43)62-58(53)41-22-9-3-10-23-41;1-3-11-34(12-4-1)46-47-38-15-7-9-17-41(38)51-49(40(47)30-44-48(46)39-16-8-10-18-43(39)53-44)35-25-23-32(24-26-35)31-19-21-33(22-20-31)37-27-28-45-42(29-37)52-50(54-45)36-13-5-2-6-14-36;1-3-11-28(12-4-1)40-41-32-15-7-9-17-35(32)45-43(34(41)26-38-42(40)33-16-8-10-18-37(33)47-38)29-21-19-27(20-22-29)31-23-24-39-36(25-31)46-44(48-39)30-13-5-2-6-14-30;1-3-11-28(12-4-1)40-41-32-15-7-9-17-35(32)45-43(34(41)26-38-42(40)33-16-8-10-18-37(33)47-38)29-21-19-27(20-22-29)31-23-24-36-39(25-31)48-44(46-36)30-13-5-2-6-14-30/h1-37H;1-30H;2*1-26H
• InChIKey: YUROGQYLXVTVOS-UHFFFAOYSA-N
• XLogP: 55.11
• TPSA: 168.57 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2772.38
LogP ≤ 5	55.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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 162020521) is 2-phenyl-14-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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(-c2nc(-c3ccccc3)c(-c3cccc(-c4ccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)cc4)c3)c(-c3ccccc3)n2)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c(-c8ccccc8)c8c(cc67)oc6ccccc68)cc5)cc4)ccc3s2)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)cc4)ccc3s2)cc1.c1ccc(-c2nc3ccc(-c4ccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)cc4)cc3s2)cc1.

What is the InChIKey of 2-phenyl-14-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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 YUROGQYLXVTVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3O.C50H30N2OS.2C44H26N2OS/c1-5-18-39(19-6-1)52-54-46-28-13-15-30-49(46)60-56(48(54)37-51-55(52)47-29-14-16-31-50(47)63-51)42-34-32-38(33-35-42)44-26-17-27-45(36-44)53-57(40-20-7-2-8-21-40)61-59(43-24-11-4-12-25-43)62-58(53)41-22-9-3-10-23-41;1-3-11-34(12-4-1)46-47-38-15-7-9-17-41(38)51-49(40(47)30-44-48(46)39-16-8-10-18-43(39)53-44)35-25-23-32(24-26-35)31-19-21-33(22-20-31)37-27-28-45-42(29-37)52-50(54-45)36-13-5-2-6-14-36;1-3-11-28(12-4-1)40-41-32-15-7-9-17-35(32)45-43(34(41)26-38-42(40)33-16-8-10-18-37(33)47-38)29-21-19-27(20-22-29)31-23-24-39-36(25-31)46-44(48-39)30-13-5-2-6-14-30;1-3-11-28(12-4-1)40-41-32-15-7-9-17-35(32)45-43(34(41)26-38-42(40)33-16-8-10-18-37(33)47-38)29-21-19-27(20-22-29)31-23-24-36-39(25-31)48-44(46-36)30-13-5-2-6-14-30/h1-37H;1-30H;2*1-26H.

What are the key properties of 2-phenyl-14-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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 2772.38 g/mol, XLogP of 55.11, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-14-[4-(2-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-phenyl-14-[4-(2-phenyl-1,3-benzothiazol-6-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-phenyl-14-[4-[4-(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-[4-[3-(2,4,6-triphenylpyrimidin-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 162020521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).