8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

C34H35BN2 — CID 166581910

IUPAC8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
SMILESCc1cc(C)cc(-c2nc3cccc4c3n2-c2ccc(CC(C)(C)C)cc2B4c2c(C)cccc2C)c1
InChIInChI=1S/C34H35BN2/c1-21-16-22(2)18-26(17-21)33-36-29-13-9-12-27-32(29)37(33)30-15-14-25(20-34(5,6)7)19-28(30)35(27)31-23(3)10-8-11-24(31)4/h8-19H,20H2,1-7H3
InChIKeyWGWAINVBGMJGBB-UHFFFAOYSA-N
MW482.48 g/mol
LogP6.34
Rot. Bonds3

About 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (PubChem CID 166581910) has the molecular formula C34H35BN2 and a molecular weight of 482.48 g/mol. Its IUPAC name is 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.

Molecular Properties

Compound Name8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
PubChem CID166581910
Molecular FormulaC34H35BN2
Molecular Weight482.48 g/mol
Exact Mass482.29
IUPAC Name8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
SMILESCc1cc(C)cc(-c2nc3cccc4c3n2-c2ccc(CC(C)(C)C)cc2B4c2c(C)cccc2C)c1
InChIInChI=1S/C34H35BN2/c1-21-16-22(2)18-26(17-21)33-36-29-13-9-12-27-32(29)37(33)30-15-14-25(20-34(5,6)7)19-28(30)35(27)31-23(3)10-8-11-24(31)4/h8-19H,20H2,1-7H3
InChIKeyWGWAINVBGMJGBB-UHFFFAOYSA-N
XLogP6.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene with MolForge

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Related Compounds

8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene
CID 155714731
2-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)quinoline
CID 138464254
7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)
CID 166581913
15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 166581887
4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
CID 155714755
4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(4-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 146791533
10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine
CID 174024107
5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene
CID 166570652
4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
CID 166006492
11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153424808
4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
CID 166006459
12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene
CID 164728013

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?
The IUPAC name of 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (CID 166581910) is 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.
What is the SMILES notation for 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?
The canonical SMILES for 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is Cc1cc(C)cc(-c2nc3cccc4c3n2-c2ccc(CC(C)(C)C)cc2B4c2c(C)cccc2C)c1.
What is the InChIKey of 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?
The InChIKey is WGWAINVBGMJGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BN2/c1-21-16-22(2)18-26(17-21)33-36-29-13-9-12-27-32(29)37(33)30-15-14-25(20-34(5,6)7)19-28(30)35(27)31-23(3)10-8-11-24(31)4/h8-19H,20H2,1-7H3.
What are the key properties of 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?
8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene has a molecular weight of 482.48 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is sourced from PubChem (CID 166581910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).