[4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane

C50H45BGeO2 — CID 169031111

About [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane

[4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane (PubChem CID 169031111) has the molecular formula C50H45BGeO2 and a molecular weight of 761.33 g/mol. Its IUPAC name is [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane.

Molecular Properties

• Compound Name: [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane
• PubChem CID: 169031111
• Molecular Formula: C50H45BGeO2
• Molecular Weight: 761.33 g/mol
• Exact Mass: 762.27
• IUPAC Name: [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-c4ccc([Ge](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc(c31)O2
• InChI: InChI=1S/C50H45BGeO2/c1-49(2,3)36-24-28-44-42(32-36)51-43-33-37(50(4,5)6)25-29-45(43)54-47-31-35(30-46(53-44)48(47)51)34-22-26-41(27-23-34)52(38-16-10-7-11-17-38,39-18-12-8-13-19-39)40-20-14-9-15-21-40/h7-33H,1-6H3
• InChIKey: SYENVOBDDVZRFC-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.33
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane?

The IUPAC name of [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane (CID 169031111) is [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane.

What is the SMILES notation for [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane?

The canonical SMILES for [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-c4ccc([Ge](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc(c31)O2.

What is the InChIKey of [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane?

The InChIKey is SYENVOBDDVZRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45BGeO2/c1-49(2,3)36-24-28-44-42(32-36)51-43-33-37(50(4,5)6)25-29-45(43)54-47-31-35(30-46(53-44)48(47)51)34-22-26-41(27-23-34)52(38-16-10-7-11-17-38,39-18-12-8-13-19-39)40-20-14-9-15-21-40/h7-33H,1-6H3.

What are the key properties of [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane?

[4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane has a molecular weight of 761.33 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane is sourced from PubChem (CID 169031111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).