4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

C66H41N3S — CID 176758843

About 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (PubChem CID 176758843) has the molecular formula C66H41N3S and a molecular weight of 908.14 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.

Molecular Properties

• Compound Name: 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
• PubChem CID: 176758843
• Molecular Formula: C66H41N3S
• Molecular Weight: 908.14 g/mol
• Exact Mass: 907.30
• IUPAC Name: 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7ccc8c9cccc%10c%11ccc(-c%12cccc%13ccsc%12%13)cc%11n(c8c7)c9%10)c6)c5)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C66H41N3S/c1-3-13-42(14-4-1)60-41-61(68-66(67-60)44-15-5-2-6-16-44)54-25-10-24-51(38-54)49-22-8-20-47(36-49)45-18-7-19-46(35-45)48-21-9-23-50(37-48)52-29-31-56-58-27-12-28-59-57-32-30-53(40-63(57)69(64(58)59)62(56)39-52)55-26-11-17-43-33-34-70-65(43)55/h1-41H
• InChIKey: CUGWJYFMFNVBLT-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.14
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The IUPAC name of 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (CID 176758843) is 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.

What is the SMILES notation for 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The canonical SMILES for 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7ccc8c9cccc%10c%11ccc(-c%12cccc%13ccsc%12%13)cc%11n(c8c7)c9%10)c6)c5)c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The InChIKey is CUGWJYFMFNVBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N3S/c1-3-13-42(14-4-1)60-41-61(68-66(67-60)44-15-5-2-6-16-44)54-25-10-24-51(38-54)49-22-8-20-47(36-49)45-18-7-19-46(35-45)48-21-9-23-50(37-48)52-29-31-56-58-27-12-28-59-57-32-30-53(40-63(57)69(64(58)59)62(56)39-52)55-26-11-17-43-33-34-70-65(43)55/h1-41H.

What are the key properties of 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene has a molecular weight of 908.14 g/mol, XLogP of 18.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is sourced from PubChem (CID 176758843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).