14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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

C138H82N6O3S3 — CID 159751410

About 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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

14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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 (PubChem CID 159751410) has the molecular formula C138H82N6O3S3 and a molecular weight of 1968.41 g/mol. Its IUPAC name is 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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.

Molecular Properties

• Compound Name: 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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
• PubChem CID: 159751410
• Molecular Formula: C138H82N6O3S3
• Molecular Weight: 1968.41 g/mol
• Exact Mass: 1966.56
• IUPAC Name: 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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
• SMILES: c1ccc(-c2nc3cc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)ccc3s2)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5ccc(-c6c7c(cc8c(-c9ccccc9)nc9ccccc9c68)oc6ccccc67)cc5)cc4)ccc3s2)cc1.c1ccc(-c2nc3ccc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)cc3s2)cc1
• InChI: InChI=1S/C50H30N2OS.2C44H26N2OS/c1-3-11-35(12-4-1)49-40-30-44-48(39-16-8-10-18-43(39)53-44)46(47(40)38-15-7-9-17-41(38)51-49)34-25-23-32(24-26-34)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;1-3-11-29(12-4-1)43-34-26-38-42(33-16-8-10-18-37(33)47-38)40(41(34)32-15-7-9-17-35(32)45-43)28-21-19-27(20-22-28)31-23-24-39-36(25-31)46-44(48-39)30-13-5-2-6-14-30;1-3-11-29(12-4-1)43-34-26-38-42(33-16-8-10-18-37(33)47-38)40(41(34)32-15-7-9-17-35(32)45-43)28-21-19-27(20-22-28)31-23-24-36-39(25-31)48-44(46-36)30-13-5-2-6-14-30/h1-30H;2*1-26H
• InChIKey: NDRUUNMAHFNLKQ-UHFFFAOYSA-N
• XLogP: 39.36
• TPSA: 116.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.41
LogP ≤ 5	39.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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?

The IUPAC name of 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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 (CID 159751410) is 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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.

What is the SMILES notation for 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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?

The canonical SMILES for 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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 is c1ccc(-c2nc3cc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)ccc3s2)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5ccc(-c6c7c(cc8c(-c9ccccc9)nc9ccccc9c68)oc6ccccc67)cc5)cc4)ccc3s2)cc1.c1ccc(-c2nc3ccc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)cc3s2)cc1.

What is the InChIKey of 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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?

The InChIKey is NDRUUNMAHFNLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS.2C44H26N2OS/c1-3-11-35(12-4-1)49-40-30-44-48(39-16-8-10-18-43(39)53-44)46(47(40)38-15-7-9-17-41(38)51-49)34-25-23-32(24-26-34)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;1-3-11-29(12-4-1)43-34-26-38-42(33-16-8-10-18-37(33)47-38)40(41(34)32-15-7-9-17-35(32)45-43)28-21-19-27(20-22-28)31-23-24-39-36(25-31)46-44(48-39)30-13-5-2-6-14-30;1-3-11-29(12-4-1)43-34-26-38-42(33-16-8-10-18-37(33)47-38)40(41(34)32-15-7-9-17-35(32)45-43)28-21-19-27(20-22-28)31-23-24-36-39(25-31)48-44(46-36)30-13-5-2-6-14-30/h1-30H;2*1-26H.

What are the key properties of 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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?

14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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 has a molecular weight of 1968.41 g/mol, XLogP of 39.36, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-2-[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;14-phenyl-2-[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;14-phenyl-2-[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 is sourced from PubChem (CID 159751410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).