11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene

C29H23B — CID 134849575

IUPAC11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
SMILESCc1cc(C)c(B2c3cccc4cccc(c34)-c3cccc4cccc2c34)c(C)c1
InChIInChI=1S/C29H23B/c1-18-16-19(2)29(20(3)17-18)30-25-14-6-10-21-8-4-12-23(27(21)25)24-13-5-9-22-11-7-15-26(30)28(22)24/h4-17H,1-3H3
InChIKeyHRYUBMPJODBSEE-UHFFFAOYSA-N
MW382.32 g/mol
LogP5.41
Rot. Bonds1

About 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene

11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene (PubChem CID 134849575) has the molecular formula C29H23B and a molecular weight of 382.32 g/mol. Its IUPAC name is 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene.

Molecular Properties

Compound Name11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
PubChem CID134849575
Molecular FormulaC29H23B
Molecular Weight382.32 g/mol
Exact Mass382.19
IUPAC Name11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
SMILESCc1cc(C)c(B2c3cccc4cccc(c34)-c3cccc4cccc2c34)c(C)c1
InChIInChI=1S/C29H23B/c1-18-16-19(2)29(20(3)17-18)30-25-14-6-10-21-8-4-12-23(27(21)25)24-13-5-9-22-11-7-15-26(30)28(22)24/h4-17H,1-3H3
InChIKeyHRYUBMPJODBSEE-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.32
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene with MolForge

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Related Compounds

12-(2,4,6-trimethylphenyl)-12-borapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,13(21),14,16,18-nonaene
CID 134961633
4,6-dimethyl-8-(2,4,6-trimethylphenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288148
12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525829
8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene
CID 177412362
3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene
CID 158956052
11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene
CID 132527408
11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288212
22,22-dimethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164788135
2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene
CID 58142489
10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 167555800
1,8-dimethylnaphthalene;bis(1,3,6,8-tetramethylnaphthalene)
CID 159825938
5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium
CID 102274535

Frequently Asked Questions

What is the IUPAC name of 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene?
The IUPAC name of 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene (CID 134849575) is 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene.
What is the SMILES notation for 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene?
The canonical SMILES for 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene is Cc1cc(C)c(B2c3cccc4cccc(c34)-c3cccc4cccc2c34)c(C)c1.
What is the InChIKey of 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene?
The InChIKey is HRYUBMPJODBSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23B/c1-18-16-19(2)29(20(3)17-18)30-25-14-6-10-21-8-4-12-23(27(21)25)24-13-5-9-22-11-7-15-26(30)28(22)24/h4-17H,1-3H3.
What are the key properties of 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene?
11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene has a molecular weight of 382.32 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene is sourced from PubChem (CID 134849575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).