14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C65H37N5O2S — CID 155257350

About 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 155257350) has the molecular formula C65H37N5O2S and a molecular weight of 952.11 g/mol. Its IUPAC name is 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 155257350
• Molecular Formula: C65H37N5O2S
• Molecular Weight: 952.11 g/mol
• Exact Mass: 951.27
• IUPAC Name: 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5oc6ccc7c(c8ccccc8n7-c7ccc8ncsc8c7)c6c5c4)c3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)n2)cc1
• InChI: InChI=1S/C65H37N5O2S/c1-2-11-38(12-3-1)50-36-51(68-65(67-50)39-21-24-43(25-22-39)69-52-18-7-4-15-45(52)61-54(69)28-31-58-63(61)47-17-6-9-20-56(47)71-58)42-14-10-13-40(33-42)41-23-30-57-48(34-41)64-59(72-57)32-29-55-62(64)46-16-5-8-19-53(46)70(55)44-26-27-49-60(35-44)73-37-66-49/h1-37H
• InChIKey: IJMJFJMQCCZUKT-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 74.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.11
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 155257350) is 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2cc(-c3cccc(-c4ccc5oc6ccc7c(c8ccccc8n7-c7ccc8ncsc8c7)c6c5c4)c3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)n2)cc1.

What is the InChIKey of 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is IJMJFJMQCCZUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N5O2S/c1-2-11-38(12-3-1)50-36-51(68-65(67-50)39-21-24-43(25-22-39)69-52-18-7-4-15-45(52)61-54(69)28-31-58-63(61)47-17-6-9-20-56(47)71-58)42-14-10-13-40(33-42)41-23-30-57-48(34-41)64-59(72-57)32-29-55-62(64)46-16-5-8-19-53(46)70(55)44-26-27-49-60(35-44)73-37-66-49/h1-37H.

What are the key properties of 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 952.11 g/mol, XLogP of 17.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1,3-benzothiazol-6-yl)-5-[3-[2-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 155257350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).