1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine

C39H53BN2 — CID 54763150

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine
SMILESC=CC/C(=C(/C)B1N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C)c1ccc(C)cc1
InChIInChI=1S/C39H53BN2/c1-12-15-37(32-22-20-30(10)21-23-32)31(11)40-41(38-33(26(2)3)16-13-17-34(38)27(4)5)24-25-42(40)39-35(28(6)7)18-14-19-36(39)29(8)9/h12-14,16-23,26-29H,1,15,24-25H2,2-11H3/b37-31+
InChIKeyIZBCFQLYXARTJJ-USLOJTSYSA-N
MW560.68 g/mol
LogP10.89
Rot. Bonds10

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine (PubChem CID 54763150) has the molecular formula C39H53BN2 and a molecular weight of 560.68 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine
PubChem CID54763150
Molecular FormulaC39H53BN2
Molecular Weight560.68 g/mol
Exact Mass560.43
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine
SMILESC=CC/C(=C(/C)B1N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C)c1ccc(C)cc1
InChIInChI=1S/C39H53BN2/c1-12-15-37(32-22-20-30(10)21-23-32)31(11)40-41(38-33(26(2)3)16-13-17-34(38)27(4)5)24-25-42(40)39-35(28(6)7)18-14-19-36(39)29(8)9/h12-14,16-23,26-29H,1,15,24-25H2,2-11H3/b37-31+
InChIKeyIZBCFQLYXARTJJ-USLOJTSYSA-N
XLogP10.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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magnesium;1-(4-methylphenyl)but-3-enylideneazanide;chloride
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CID 102428925
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1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
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1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine
CID 102596424
1-[2,6-di(propan-2-yl)phenyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine (CID 54763150) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine is C=CC/C(=C(/C)B1N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C)c1ccc(C)cc1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine?
The InChIKey is IZBCFQLYXARTJJ-USLOJTSYSA-N. The full InChI is InChI=1S/C39H53BN2/c1-12-15-37(32-22-20-30(10)21-23-32)31(11)40-41(38-33(26(2)3)16-13-17-34(38)27(4)5)24-25-42(40)39-35(28(6)7)18-14-19-36(39)29(8)9/h12-14,16-23,26-29H,1,15,24-25H2,2-11H3/b37-31+.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine has a molecular weight of 560.68 g/mol, XLogP of 10.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(2Z)-3-(4-methylphenyl)hexa-2,5-dien-2-yl]-1,3,2-diazaborolidine is sourced from PubChem (CID 54763150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).