[3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane

About [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane

[3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane (PubChem CID 177103627) has the molecular formula C66H45BN2OSi and a molecular weight of 921.00 g/mol. Its IUPAC name is [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane.

Molecular Properties

Compound Name	[3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane
PubChem CID	177103627
Molecular Formula	C66H45BN2OSi
Molecular Weight	921.00 g/mol
Exact Mass	920.34
IUPAC Name	[3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane
SMILES	c1ccc(N2B3c4ccc(-c5ccccc5-n5c6ccccc6c6ccccc65)cc4Oc4cc(-c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc(c43)-c3ccccc32)cc1
InChI	InChI=1S/C66H45BN2OSi/c1-5-23-49(24-6-1)69-63-39-20-16-35-57(63)58-43-48(46-22-21-31-53(42-46)71(50-25-7-2-8-26-50,51-27-9-3-10-28-51)52-29-11-4-12-30-52)45-65-66(58)67(69)59-41-40-47(44-64(59)70-65)54-32-13-17-36-60(54)68-61-37-18-14-33-55(61)56-34-15-19-38-62(56)68/h1-45H
InChIKey	ICBQPWVMXCDNJZ-UHFFFAOYSA-N
XLogP	12.53
TPSA	17.40 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.00
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane (CID 177103627) is [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane is c1ccc(N2B3c4ccc(-c5ccccc5-n5c6ccccc6c6ccccc65)cc4Oc4cc(-c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc(c43)-c3ccccc32)cc1.

What is the InChIKey of [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane?

The InChIKey is ICBQPWVMXCDNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45BN2OSi/c1-5-23-49(24-6-1)69-63-39-20-16-35-57(63)58-43-48(46-22-21-31-53(42-46)71(50-25-7-2-8-26-50,51-27-9-3-10-28-51)52-29-11-4-12-30-52)45-65-66(58)67(69)59-41-40-47(44-64(59)70-65)54-32-13-17-36-60(54)68-61-37-18-14-33-55(61)56-34-15-19-38-62(56)68/h1-45H.

What are the key properties of [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane?

[3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane has a molecular weight of 921.00 g/mol, XLogP of 12.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177103627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).