3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C34H29B — CID 169288284

IUPAC3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESCC(C)c1cc(C(C)C)c2ccc3c4c(cc5ccc1c2c53)-c1ccccc1B4c1ccccc1
InChIInChI=1S/C34H29B/c1-20(2)28-19-29(21(3)4)26-16-17-27-32-22(14-15-25(28)33(26)32)18-30-24-12-8-9-13-31(24)35(34(27)30)23-10-6-5-7-11-23/h5-21H,1-4H3
InChIKeyUUHFHBFYJCPFGV-UHFFFAOYSA-N
MW448.42 g/mol
LogP7.33
Rot. Bonds3

About 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 169288284) has the molecular formula C34H29B and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
PubChem CID169288284
Molecular FormulaC34H29B
Molecular Weight448.42 g/mol
Exact Mass448.24
IUPAC Name3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESCC(C)c1cc(C(C)C)c2ccc3c4c(cc5ccc1c2c53)-c1ccccc1B4c1ccccc1
InChIInChI=1S/C34H29B/c1-20(2)28-19-29(21(3)4)26-16-17-27-32-22(14-15-25(28)33(26)32)18-30-24-12-8-9-13-31(24)35(34(27)30)23-10-6-5-7-11-23/h5-21H,1-4H3
InChIKeyUUHFHBFYJCPFGV-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 57.33
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-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

9-phenyl-16,18-di(propan-2-yl)-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1,3,5,7,10,12(22),13,15(23),16,18,20-undecaene
CID 162733926
3-phenyl-16-(2-phenylphenyl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 169288378
3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
CID 169288350
9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
CID 169288112
2-(2,6-diphenylphenyl)-11,18-di(propan-2-yl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 169288220
12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170683811
14,32-dibromo-19,37-di(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(39),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35,37-icosaene
CID 170525665
5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole
CID 170683879
10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine
CID 169288167
N-methyl-10-phenyl-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaen-3-imine
CID 169288285
5-phenylbenzo[b][1]benzoborole
CID 11424968
19,37-di(propan-2-yl)-14,32-bis(trifluoromethyl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(39),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35,37-icosaene
CID 170525646

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 169288284) is 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is CC(C)c1cc(C(C)C)c2ccc3c4c(cc5ccc1c2c53)-c1ccccc1B4c1ccccc1.
What is the InChIKey of 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The InChIKey is UUHFHBFYJCPFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29B/c1-20(2)28-19-29(21(3)4)26-16-17-27-32-22(14-15-25(28)33(26)32)18-30-24-12-8-9-13-31(24)35(34(27)30)23-10-6-5-7-11-23/h5-21H,1-4H3.
What are the key properties of 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 448.42 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 169288284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).