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

C33H27B — CID 169288148

IUPAC4,6-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
SMILESCc1cc(C)c(B2c3c(C)cc(C)cc3-c3cc4cccc5ccc6ccc2c3c6c54)c(C)c1
InChIInChI=1S/C33H27B/c1-18-13-20(3)32(21(4)14-18)34-28-12-11-24-10-9-23-7-6-8-25-17-26(31(28)30(24)29(23)25)27-16-19(2)15-22(5)33(27)34/h6-17H,1-5H3
InChIKeyGOVFCTIVVGJHTF-UHFFFAOYSA-N
MW434.39 g/mol
LogP6.62
Rot. Bonds1

About 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

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 (PubChem CID 169288148) has the molecular formula C33H27B and a molecular weight of 434.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID169288148
Molecular FormulaC33H27B
Molecular Weight434.39 g/mol
Exact Mass434.22
IUPAC Name4,6-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
SMILESCc1cc(C)c(B2c3c(C)cc(C)cc3-c3cc4cccc5ccc6ccc2c3c6c54)c(C)c1
InChIInChI=1S/C33H27B/c1-18-13-20(3)32(21(4)14-18)34-28-12-11-24-10-9-23-7-6-8-25-17-26(31(28)30(24)29(23)25)27-16-19(2)15-22(5)33(27)34/h6-17H,1-5H3
InChIKeyGOVFCTIVVGJHTF-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(B2c3c(C)cc(C)cc3-c3cc4cccc5ccc6ccc2c3c6c54)c(C)c1.
What is the InChIKey of 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?
The InChIKey is GOVFCTIVVGJHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27B/c1-18-13-20(3)32(21(4)14-18)34-28-12-11-24-10-9-23-7-6-8-25-17-26(31(28)30(24)29(23)25)27-16-19(2)15-22(5)33(27)34/h6-17H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 434.39 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169288148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).