17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene

C50H27N3O3S2 — CID 162785394

About 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene

17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (PubChem CID 162785394) has the molecular formula C50H27N3O3S2 and a molecular weight of 781.92 g/mol. Its IUPAC name is 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
• PubChem CID: 162785394
• Molecular Formula: C50H27N3O3S2
• Molecular Weight: 781.92 g/mol
• Exact Mass: 781.15
• IUPAC Name: 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
• SMILES: c1cc(-c2nc3ccccc3o2)cc(N2c3cc(-c4nc5ccccc5o4)ccc3Oc3cc4c(cc32)sc2cc(-c3ccc5sc6ccccc6c5c3)ccc24)c1
• InChI: InChI=1S/C50H27N3O3S2/c1-6-15-45-33(10-1)35-23-28(18-21-46(35)57-45)29-16-19-34-36-26-44-40(27-48(36)58-47(34)25-29)53(32-9-7-8-30(22-32)49-51-37-11-2-4-13-41(37)55-49)39-24-31(17-20-43(39)54-44)50-52-38-12-3-5-14-42(38)56-50/h1-27H
• InChIKey: ABINWZZOHKSGNW-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 64.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.92
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

The IUPAC name of 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (CID 162785394) is 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is c1cc(-c2nc3ccccc3o2)cc(N2c3cc(-c4nc5ccccc5o4)ccc3Oc3cc4c(cc32)sc2cc(-c3ccc5sc6ccccc6c5c3)ccc24)c1.

What is the InChIKey of 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

The InChIKey is ABINWZZOHKSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3O3S2/c1-6-15-45-33(10-1)35-23-28(18-21-46(35)57-45)29-16-19-34-36-26-44-40(27-48(36)58-47(34)25-29)53(32-9-7-8-30(22-32)49-51-37-11-2-4-13-41(37)55-49)39-24-31(17-20-43(39)54-44)50-52-38-12-3-5-14-42(38)56-50/h1-27H.

What are the key properties of 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene has a molecular weight of 781.92 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 162785394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).