[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane

C111H71B2N9O4Si2 — CID 159297532

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane (PubChem CID 159297532) has the molecular formula C111H71B2N9O4Si2 and a molecular weight of 1672.64 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane
• PubChem CID: 159297532
• Molecular Formula: C111H71B2N9O4Si2
• Molecular Weight: 1672.64 g/mol
• Exact Mass: 1671.54
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c2ccc3c(c2)n2c4ccccc4nc2n3-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3nc4n(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)c5ccccc5n4c3c2)cc1
• InChI: InChI=1S/C62H39BN6O2Si.C49H32BN3O2Si/c1-3-19-42(20-4-1)72(43-21-5-2-6-22-43,44-23-17-18-40(36-44)66-52-30-13-14-31-53(52)68-50-28-11-9-26-48(50)64-61(66)68)45-34-35-54-55(39-45)69-51-29-12-10-27-49(51)65-62(69)67(54)41-37-58-60-59(38-41)71-57-33-16-8-25-47(57)63(60)46-24-7-15-32-56(46)70-58;1-4-16-34(17-5-1)56(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-29-40-43(32-37)53-42-25-13-12-24-41(42)52(49(53)51-40)33-30-46-48-47(31-33)55-45-27-15-11-23-39(45)50(48)38-22-10-14-26-44(38)54-46/h1-39H;1-32H
• InChIKey: LAXMGJLCDRRMDO-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 103.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.64
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane (CID 159297532) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane.

What is the SMILES notation for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane?

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c2ccc3c(c2)n2c4ccccc4nc2n3-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3nc4n(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)c5ccccc5n4c3c2)cc1.

What is the InChIKey of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane?

The InChIKey is LAXMGJLCDRRMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39BN6O2Si.C49H32BN3O2Si/c1-3-19-42(20-4-1)72(43-21-5-2-6-22-43,44-23-17-18-40(36-44)66-52-30-13-14-31-53(52)68-50-28-11-9-26-48(50)64-61(66)68)45-34-35-54-55(39-45)69-51-29-12-10-27-49(51)65-62(69)67(54)41-37-58-60-59(38-41)71-57-33-16-8-25-47(57)63(60)46-24-7-15-32-56(46)70-58;1-4-16-34(17-5-1)56(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-29-40-43(32-37)53-42-25-13-12-24-41(42)52(49(53)51-40)33-30-46-48-47(31-33)55-45-27-15-11-23-39(45)50(48)38-22-10-14-26-44(38)54-46/h1-39H;1-32H.

What are the key properties of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane?

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane has a molecular weight of 1672.64 g/mol, XLogP of 15.82, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane is sourced from PubChem (CID 159297532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).