[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane

About [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane

[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane (PubChem CID 170925366) has the molecular formula C48H33BO2Si and a molecular weight of 680.69 g/mol. Its IUPAC name is [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane.

Molecular Properties

Compound Name	[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane
PubChem CID	170925366
Molecular Formula	C48H33BO2Si
Molecular Weight	680.69 g/mol
Exact Mass	680.23
IUPAC Name	[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane
SMILES	c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cccc(-c4cccc5c4Oc4cccc6c4B5c4ccccc4O6)c3)c2)cc1
InChI	InChI=1S/C48H33BO2Si/c1-4-19-37(20-5-1)52(38-21-6-2-7-22-38,39-23-8-3-9-24-39)40-25-13-17-35(33-40)34-16-12-18-36(32-34)41-26-14-28-43-48(41)51-46-31-15-30-45-47(46)49(43)42-27-10-11-29-44(42)50-45/h1-33H
InChIKey	BDSBFSLURRQGAD-UHFFFAOYSA-N
XLogP	7.13
TPSA	18.46 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane (CID 170925366) is [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cccc(-c4cccc5c4Oc4cccc6c4B5c4ccccc4O6)c3)c2)cc1.

What is the InChIKey of [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane?

The InChIKey is BDSBFSLURRQGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BO2Si/c1-4-19-37(20-5-1)52(38-21-6-2-7-22-38,39-23-8-3-9-24-39)40-25-13-17-35(33-40)34-16-12-18-36(32-34)41-26-14-28-43-48(41)51-46-31-15-30-45-47(46)49(43)42-27-10-11-29-44(42)50-45/h1-33H.

What are the key properties of [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane?

[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane has a molecular weight of 680.69 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane is sourced from PubChem (CID 170925366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).