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

C29H25B — CID 134961633

IUPAC12-(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
SMILESCc1cc(C)c(B2C3=C(c4ccccc4CC3)c3cccc4cccc2c34)c(C)c1
InChIInChI=1S/C29H25B/c1-18-16-19(2)29(20(3)17-18)30-25-13-7-10-22-9-6-12-24(27(22)25)28-23-11-5-4-8-21(23)14-15-26(28)30/h4-13,16-17H,14-15H2,1-3H3
InChIKeyATTLLGXFASFIRJ-UHFFFAOYSA-N
MW384.33 g/mol
LogP5.67
Rot. Bonds1

About 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

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 (PubChem CID 134961633) has the molecular formula C29H25B and a molecular weight of 384.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID134961633
Molecular FormulaC29H25B
Molecular Weight384.33 g/mol
Exact Mass384.20
IUPAC Name12-(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
SMILESCc1cc(C)c(B2C3=C(c4ccccc4CC3)c3cccc4cccc2c34)c(C)c1
InChIInChI=1S/C29H25B/c1-18-16-19(2)29(20(3)17-18)30-25-13-7-10-22-9-6-12-24(27(22)25)28-23-11-5-4-8-21(23)14-15-26(28)30/h4-13,16-17H,14-15H2,1-3H3
InChIKeyATTLLGXFASFIRJ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.33
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraheptacyclo[13.11.1.11,9.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
CID 170722185
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
26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene
CID 10786629
9,10-dihydrophenanthrene;ethane
CID 143759681
1,2-dihydroacenaphthylene
CID 161018660
14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraheptacyclo[13.11.1.12,9.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
CID 172603767
1,2-dihydroacenaphthylene;9H-fluorene;propane
CID 158482516
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(B2C3=C(c4ccccc4CC3)c3cccc4cccc2c34)c(C)c1.
What is the InChIKey of 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?
The InChIKey is ATTLLGXFASFIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25B/c1-18-16-19(2)29(20(3)17-18)30-25-13-7-10-22-9-6-12-24(27(22)25)28-23-11-5-4-8-21(23)14-15-26(28)30/h4-13,16-17H,14-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 384.33 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134961633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).