5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole

C44H32B2 — CID 170683879

IUPAC5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole
SMILESCC(C)(C)c1cc2ccc3c(B4c5ccccc5-c5ccccc54)ccc4ccc(c1B1c5ccccc5-c5ccccc51)c2c43
InChIInChI=1S/C44H32B2/c1-44(2,3)35-26-28-21-23-33-40(45-36-16-8-4-12-29(36)30-13-5-9-17-37(30)45)25-22-27-20-24-34(42(28)41(27)33)43(35)46-38-18-10-6-14-31(38)32-15-7-11-19-39(32)46/h4-26H,1-3H3
InChIKeyZADKNBMARKBIHV-UHFFFAOYSA-N
MW582.36 g/mol
LogP6.87
Rot. Bonds2

About 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole

5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole (PubChem CID 170683879) has the molecular formula C44H32B2 and a molecular weight of 582.36 g/mol. Its IUPAC name is 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole.

Molecular Properties

Compound Name5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole
PubChem CID170683879
Molecular FormulaC44H32B2
Molecular Weight582.36 g/mol
Exact Mass582.27
IUPAC Name5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole
SMILESCC(C)(C)c1cc2ccc3c(B4c5ccccc5-c5ccccc54)ccc4ccc(c1B1c5ccccc5-c5ccccc51)c2c43
InChIInChI=1S/C44H32B2/c1-44(2,3)35-26-28-21-23-33-40(45-36-16-8-4-12-29(36)30-13-5-9-17-37(30)45)25-22-27-20-24-34(42(28)41(27)33)43(35)46-38-18-10-6-14-31(38)32-15-7-11-19-39(32)46/h4-26H,1-3H3
InChIKeyZADKNBMARKBIHV-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.36
LogP ≤ 56.87
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 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole with MolForge

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Related Compounds

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-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
1-tert-butylcoronene
CID 23533016
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
1,6-ditert-butylpyrene
CID 628771
15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 170669945
2-(2,6-dimethylphenyl)-11,18-diphenyl-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 169288346
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
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
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242
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
2-tert-butyl-4-(6-phenylpyren-1-yl)phenol
CID 141380133

Frequently Asked Questions

What is the IUPAC name of 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole?
The IUPAC name of 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole (CID 170683879) is 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole.
What is the SMILES notation for 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole?
The canonical SMILES for 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole is CC(C)(C)c1cc2ccc3c(B4c5ccccc5-c5ccccc54)ccc4ccc(c1B1c5ccccc5-c5ccccc51)c2c43.
What is the InChIKey of 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole?
The InChIKey is ZADKNBMARKBIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32B2/c1-44(2,3)35-26-28-21-23-33-40(45-36-16-8-4-12-29(36)30-13-5-9-17-37(30)45)25-22-27-20-24-34(42(28)41(27)33)43(35)46-38-18-10-6-14-31(38)32-15-7-11-19-39(32)46/h4-26H,1-3H3.
What are the key properties of 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole?
5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole has a molecular weight of 582.36 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole is sourced from PubChem (CID 170683879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).