3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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

C28H17B — CID 169288071

IUPAC3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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
SMILES[2H]c1c([2H])c([2H])c(B2c3c([2H])c([2H])c([2H])c([2H])c3-c3cc4cccc5ccc6ccc2c3c6c54)c([2H])c1[2H]
InChIInChI=1S/C28H17B/c1-2-9-21(10-3-1)29-24-12-5-4-11-22(24)23-17-20-8-6-7-18-13-14-19-15-16-25(29)28(23)27(19)26(18)20/h1-17H/i1D,2D,3D,4D,5D,9D,10D,11D,12D
InChIKeyOPEJDDVUIGTTHQ-VIUSOBOPSA-N
MW373.31 g/mol
LogP5.08
Rot. Bonds1

About 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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

3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 169288071) has the molecular formula C28H17B and a molecular weight of 373.31 g/mol. Its IUPAC name is 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 Name3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 CID169288071
Molecular FormulaC28H17B
Molecular Weight373.31 g/mol
Exact Mass373.20
IUPAC Name3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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
SMILES[2H]c1c([2H])c([2H])c(B2c3c([2H])c([2H])c([2H])c([2H])c3-c3cc4cccc5ccc6ccc2c3c6c54)c([2H])c1[2H]
InChIInChI=1S/C28H17B/c1-2-9-21(10-3-1)29-24-12-5-4-11-22(24)23-17-20-8-6-7-18-13-14-19-15-16-25(29)28(23)27(19)26(18)20/h1-17H/i1D,2D,3D,4D,5D,9D,10D,11D,12D
InChIKeyOPEJDDVUIGTTHQ-VIUSOBOPSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.31
LogP ≤ 55.08
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 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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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Related Compounds

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
4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288365
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 170668025
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
CID 177071512
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743
1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 166019440
CID 170525354
CID 170525354
undecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene;undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 162016874
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 169288071) is 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 [2H]c1c([2H])c([2H])c(B2c3c([2H])c([2H])c([2H])c([2H])c3-c3cc4cccc5ccc6ccc2c3c6c54)c([2H])c1[2H].
What is the InChIKey of 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 OPEJDDVUIGTTHQ-VIUSOBOPSA-N. The full InChI is InChI=1S/C28H17B/c1-2-9-21(10-3-1)29-24-12-5-4-11-22(24)23-17-20-8-6-7-18-13-14-19-15-16-25(29)28(23)27(19)26(18)20/h1-17H/i1D,2D,3D,4D,5D,9D,10D,11D,12D.
What are the key properties of 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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?
3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 373.31 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-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 169288071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).