2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium

C29H29BN+ — CID 170537769

IUPAC2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
SMILESCc1ccc(B2c3ccccc3-c3ccccc32)cc1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C29H29BN/c1-20-14-15-22(19-25(20)28-18-21(29(2,3)4)16-17-31(28)5)30-26-12-8-6-10-23(26)24-11-7-9-13-27(24)30/h6-19H,1-5H3/q+1
InChIKeyUPCBEZPRMSRPNR-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.28
Rot. Bonds2

About 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium

2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium (PubChem CID 170537769) has the molecular formula C29H29BN+ and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
PubChem CID170537769
Molecular FormulaC29H29BN+
Molecular Weight402.37 g/mol
Exact Mass402.24
IUPAC Name2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
SMILESCc1ccc(B2c3ccccc3-c3ccccc32)cc1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C29H29BN/c1-20-14-15-22(19-25(20)28-18-21(29(2,3)4)16-17-31(28)5)30-26-12-8-6-10-23(26)24-11-7-9-13-27(24)30/h6-19H,1-5H3/q+1
InChIKeyUPCBEZPRMSRPNR-UHFFFAOYSA-N
XLogP4.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
CID 167400602
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
5-deuterio-1-methyl-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 176583827
4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium;chloromethane;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 157248189
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
CID 167365541
8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 162483996
4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 172534755
5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine
CID 171747212
[2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 158154791
1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium
CID 167365808
2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 159726150

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium?
The IUPAC name of 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium (CID 170537769) is 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium?
The canonical SMILES for 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium is Cc1ccc(B2c3ccccc3-c3ccccc32)cc1-c1cc(C(C)(C)C)cc[n+]1C.
What is the InChIKey of 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium?
The InChIKey is UPCBEZPRMSRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BN/c1-20-14-15-22(19-25(20)28-18-21(29(2,3)4)16-17-31(28)5)30-26-12-8-6-10-23(26)24-11-7-9-13-27(24)30/h6-19H,1-5H3/q+1.
What are the key properties of 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium?
2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium has a molecular weight of 402.37 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium is sourced from PubChem (CID 170537769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).