17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

C58H47N5O — CID 140937410

About 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (PubChem CID 140937410) has the molecular formula C58H47N5O and a molecular weight of 831.05 g/mol. Its IUPAC name is 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
• PubChem CID: 140937410
• Molecular Formula: C58H47N5O
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.38
• IUPAC Name: 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
• SMILES: [2H]C1(c2cc3c(cc2-c2cc(-n4c5ccccc5n5c6ccccc6nc45)cc4c2Oc2ccccc2C(C)(C)C4(C)C)-c2ccccc2-c2ncncc2-c2ccccc2-3)CCCC1
• InChI: InChI=1S/C58H47N5O/c1-57(2)47-23-11-16-28-53(47)64-55-45(29-36(30-48(55)58(57,3)4)62-51-26-14-15-27-52(51)63-50-25-13-12-24-49(50)61-56(62)63)44-32-43-39-21-9-10-22-40(39)54-46(33-59-34-60-54)38-20-8-7-19-37(38)42(43)31-41(44)35-17-5-6-18-35/h7-16,19-35H,5-6,17-18H2,1-4H3/b42-37-,43-39-,46-38-,54-40+/i35D
• InChIKey: GGIYKVUTCRUEDE-XOIQTPFQSA-N
• XLogP: 14.89
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?

The IUPAC name of 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (CID 140937410) is 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.

What is the SMILES notation for 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?

The canonical SMILES for 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is [2H]C1(c2cc3c(cc2-c2cc(-n4c5ccccc5n5c6ccccc6nc45)cc4c2Oc2ccccc2C(C)(C)C4(C)C)-c2ccccc2-c2ncncc2-c2ccccc2-3)CCCC1.

What is the InChIKey of 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?

The InChIKey is GGIYKVUTCRUEDE-XOIQTPFQSA-N. The full InChI is InChI=1S/C58H47N5O/c1-57(2)47-23-11-16-28-53(47)64-55-45(29-36(30-48(55)58(57,3)4)62-51-26-14-15-27-52(51)63-50-25-13-12-24-49(50)61-56(62)63)44-32-43-39-21-9-10-22-40(39)54-46(33-59-34-60-54)38-20-8-7-19-37(38)42(43)31-41(44)35-17-5-6-18-35/h7-16,19-35H,5-6,17-18H2,1-4H3/b42-37-,43-39-,46-38-,54-40+/i35D.

What are the key properties of 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?

17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene has a molecular weight of 831.05 g/mol, XLogP of 14.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl]-16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is sourced from PubChem (CID 140937410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).