[9-[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-4-yl]carbazol-3-yl]-triphenylgermane

C61H39BGeN4O2 — CID 170681727

About [9-[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-4-yl]carbazol-3-yl]-triphenylgermane

[9-[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-4-yl]carbazol-3-yl]-triphenylgermane (PubChem CID 170681727) has the molecular formula C61H39BGeN4O2 and a molecular weight of 943.43 g/mol. Its IUPAC name is [9-[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-4-yl]carbazol-3-yl]-triphenylgermane.

Molecular Properties

• Compound Name: [9-[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-4-yl]carbazol-3-yl]-triphenylgermane
• PubChem CID: 170681727
• Molecular Formula: C61H39BGeN4O2
• Molecular Weight: 943.43 g/mol
• Exact Mass: 944.24
• IUPAC Name: [9-[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-4-yl]carbazol-3-yl]-triphenylgermane
• SMILES: c1ccc([Ge](c2ccccc2)(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2cccc3c2nc2n(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c4ccccc4n32)cc1
• InChI: InChI=1S/C61H39BGeN4O2/c1-4-19-40(20-5-1)63(41-21-6-2-7-22-41,42-23-8-3-9-24-42)43-35-36-50-46(37-43)45-25-10-13-28-49(45)66(50)53-31-18-32-54-60(53)64-61-65(51-29-14-15-30-52(51)67(54)61)44-38-57-59-58(39-44)69-56-34-17-12-27-48(56)62(59)47-26-11-16-33-55(47)68-57/h1-39H
• InChIKey: MFVVCKJTVIIVSF-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 45.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.43
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[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-4-yl]carbazol-3-yl]-triphenylgermane?

The IUPAC name of [9-[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-4-yl]carbazol-3-yl]-triphenylgermane (CID 170681727) is [9-[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-4-yl]carbazol-3-yl]-triphenylgermane.

What is the SMILES notation for [9-[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-4-yl]carbazol-3-yl]-triphenylgermane?

The canonical SMILES for [9-[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-4-yl]carbazol-3-yl]-triphenylgermane is c1ccc([Ge](c2ccccc2)(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2cccc3c2nc2n(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c4ccccc4n32)cc1.

What is the InChIKey of [9-[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-4-yl]carbazol-3-yl]-triphenylgermane?

The InChIKey is MFVVCKJTVIIVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39BGeN4O2/c1-4-19-40(20-5-1)63(41-21-6-2-7-22-41,42-23-8-3-9-24-42)43-35-36-50-46(37-43)45-25-10-13-28-49(45)66(50)53-31-18-32-54-60(53)64-61-65(51-29-14-15-30-52(51)67(54)61)44-38-57-59-58(39-44)69-56-34-17-12-27-48(56)62(59)47-26-11-16-33-55(47)68-57/h1-39H.

What are the key properties of [9-[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-4-yl]carbazol-3-yl]-triphenylgermane?

[9-[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-4-yl]carbazol-3-yl]-triphenylgermane has a molecular weight of 943.43 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[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-4-yl]carbazol-3-yl]-triphenylgermane is sourced from PubChem (CID 170681727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).