4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C46H53BN2 — CID 140927485

IUPAC4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1
InChIInChI=1S/C46H53BN2/c1-43(2,3)30-16-22-34(23-17-30)48-38-26-20-32(45(7,8)9)28-36(38)47-37-29-33(46(10,11)12)21-27-39(37)49(41-15-13-14-40(48)42(41)47)35-24-18-31(19-25-35)44(4,5)6/h13-29H,1-12H3
InChIKeyMMLIZECHEQPQPT-UHFFFAOYSA-N
MW644.76 g/mol
LogP10.96
Rot. Bonds2

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 140927485) has the molecular formula C46H53BN2 and a molecular weight of 644.76 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID140927485
Molecular FormulaC46H53BN2
Molecular Weight644.76 g/mol
Exact Mass644.43
IUPAC Name4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1
InChIInChI=1S/C46H53BN2/c1-43(2,3)30-16-22-34(23-17-30)48-38-26-20-32(45(7,8)9)28-36(38)47-37-29-33(46(10,11)12)21-27-39(37)49(41-15-13-14-40(48)42(41)47)35-24-18-31(19-25-35)44(4,5)6/h13-29H,1-12H3
InChIKeyMMLIZECHEQPQPT-UHFFFAOYSA-N
XLogP10.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

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[1,1'-Biphenyl]-4,4'-diamine, N4,N4'-diphenyl-N4,N4'-bis[4-(4-phenyl-1,3-butadien-1-yl)phenyl]-
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N~4~,N~4'~-Bis(4-methylphenyl)-N~4~,N~4'~-diphenyl(1,1'-biphenyl)-4,4'-diamine
CID 640095
N,N,N',N'-Tetra(4-methylphenyl)-1,1'-biphenyl-4,4'-diamine
CID 9850394
N~4~,N~4~,N~4'~,N~4'~-Tetra((1,1'-biphenyl)-4-yl)(1,1'-biphenyl)-4,4'-diamine
CID 16153173
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CID 101401202
1-(2-Phenylethynyl)-8,14,22-tripropyl-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 101510094
8,19-Dibutyl-4,15-dimethyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-diaza-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene
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Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 140927485) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1.
What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is MMLIZECHEQPQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53BN2/c1-43(2,3)30-16-22-34(23-17-30)48-38-26-20-32(45(7,8)9)28-36(38)47-37-29-33(46(10,11)12)21-27-39(37)49(41-15-13-14-40(48)42(41)47)35-24-18-31(19-25-35)44(4,5)6/h13-29H,1-12H3.
What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 644.76 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 140927485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).