5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile

C42H39BN4Si — CID 159603024

IUPAC5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile
SMILESCC(C)(C)c1cc(C#N)c2c(c1)[Si](C)(C)c1cc(C(C)(C)C)cc(C#N)c1N2B1c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C42H39BN4Si/c1-41(2,3)28-20-26(24-44)38-36(22-28)48(7,8)37-23-29(42(4,5)6)21-27(25-45)39(37)47(38)43-32-16-10-12-19-35(32)46-34-18-11-9-14-30(34)31-15-13-17-33(43)40(31)46/h9-23H,1-8H3
InChIKeyMLSMLKCCVAVZIL-UHFFFAOYSA-N
MW638.70 g/mol
LogP7.52
Rot. Bonds1

About 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile

5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile (PubChem CID 159603024) has the molecular formula C42H39BN4Si and a molecular weight of 638.70 g/mol. Its IUPAC name is 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile.

Molecular Properties

Compound Name5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile
PubChem CID159603024
Molecular FormulaC42H39BN4Si
Molecular Weight638.70 g/mol
Exact Mass638.30
IUPAC Name5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile
SMILESCC(C)(C)c1cc(C#N)c2c(c1)[Si](C)(C)c1cc(C(C)(C)C)cc(C#N)c1N2B1c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C42H39BN4Si/c1-41(2,3)28-20-26(24-44)38-36(22-28)48(7,8)37-23-29(42(4,5)6)21-27(25-45)39(37)47(38)43-32-16-10-12-19-35(32)46-34-18-11-9-14-30(34)31-15-13-17-33(43)40(31)46/h9-23H,1-8H3
InChIKeyMLSMLKCCVAVZIL-UHFFFAOYSA-N
XLogP7.52
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 168759508
13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 168759524
5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-4,10,10-trimethylbenzo[b][1,4]benzazasiline
CID 168759658
2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile
CID 168759715
13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 156881636
9-[5,10-di(carbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
CID 156881592
4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 156881585
9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
CID 156881543
24-tert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034846
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 168759650
12-phenyl-5-(9-phenylcarbazol-1-yl)indolo[3,2-c]carbazole-6-carbonitrile
CID 134597900
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165

Frequently Asked Questions

What is the IUPAC name of 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile?
The IUPAC name of 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile (CID 159603024) is 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile.
What is the SMILES notation for 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile?
The canonical SMILES for 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile is CC(C)(C)c1cc(C#N)c2c(c1)[Si](C)(C)c1cc(C(C)(C)C)cc(C#N)c1N2B1c2ccccc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile?
The InChIKey is MLSMLKCCVAVZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39BN4Si/c1-41(2,3)28-20-26(24-44)38-36(22-28)48(7,8)37-23-29(42(4,5)6)21-27(25-45)39(37)47(38)43-32-16-10-12-19-35(32)46-34-18-11-9-14-30(34)31-15-13-17-33(43)40(31)46/h9-23H,1-8H3.
What are the key properties of 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile?
5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile has a molecular weight of 638.70 g/mol, XLogP of 7.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile is sourced from PubChem (CID 159603024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).