6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium

C34H52B2N2O4+2 — CID 148596926

IUPAC6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium
SMILESCOB1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C=[N+]1CC[N+]1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OB1OC
InChIInChI=1S/C34H52B2N2O4/c1-31(2,3)25-17-23-21-37(35(39-13)41-29(23)27(19-25)33(7,8)9)15-16-38-22-24-18-26(32(4,5)6)20-28(34(10,11)12)30(24)42-36(38)40-14/h17-22H,15-16H2,1-14H3/q+2
InChIKeyFVPJEGQKLZQPMQ-UHFFFAOYSA-N
MW574.42 g/mol
LogP6.49
Rot. Bonds5

About 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium

6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium (PubChem CID 148596926) has the molecular formula C34H52B2N2O4+2 and a molecular weight of 574.42 g/mol. Its IUPAC name is 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium.

Molecular Properties

Compound Name6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium
PubChem CID148596926
Molecular FormulaC34H52B2N2O4+2
Molecular Weight574.42 g/mol
Exact Mass574.41
IUPAC Name6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium
SMILESCOB1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C=[N+]1CC[N+]1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OB1OC
InChIInChI=1S/C34H52B2N2O4/c1-31(2,3)25-17-23-21-37(35(39-13)41-29(23)27(19-25)33(7,8)9)15-16-38-22-24-18-26(32(4,5)6)20-28(34(10,11)12)30(24)42-36(38)40-14/h17-22H,15-16H2,1-14H3/q+2
InChIKeyFVPJEGQKLZQPMQ-UHFFFAOYSA-N
XLogP6.49
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.42
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene
CID 139138644
(3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium
CID 20783552
4,6-ditert-butyl-23-methyl-21-(5-methylnonan-5-yl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 157090336
methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 142970795
1,2,3,5-tetratert-butylbenzene
CID 18679123
4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 146980431
silver 2,4,8,10-tetratert-butyl-6-oxidobenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 71573958
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate
CID 102448277
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
carbon monoxide;cobalt;bis(2-methylpropane);4,6,21-tritert-butyl-23-(2-methylpropyl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 159865004
1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 126590693
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917

Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium?
The IUPAC name of 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium (CID 148596926) is 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium.
What is the SMILES notation for 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium?
The canonical SMILES for 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium is COB1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C=[N+]1CC[N+]1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OB1OC.
What is the InChIKey of 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium?
The InChIKey is FVPJEGQKLZQPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52B2N2O4/c1-31(2,3)25-17-23-21-37(35(39-13)41-29(23)27(19-25)33(7,8)9)15-16-38-22-24-18-26(32(4,5)6)20-28(34(10,11)12)30(24)42-36(38)40-14/h17-22H,15-16H2,1-14H3/q+2.
What are the key properties of 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium?
6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium has a molecular weight of 574.42 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium is sourced from PubChem (CID 148596926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).