2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole

C44H56BN4P — CID 139163001

IUPAC2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole
SMILESCc1cccc(C)c1N1C=CN(c2c(C)cccc2C)P1B1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C44H56BN4P/c1-29(2)37-21-15-22-38(30(3)4)43(37)46-25-26-47(44-39(31(5)6)23-16-24-40(44)32(7)8)45(46)50-48(41-33(9)17-13-18-34(41)10)27-28-49(50)42-35(11)19-14-20-36(42)12/h13-32H,1-12H3
InChIKeyAFPCFURUHBFBQB-UHFFFAOYSA-N
MW682.75 g/mol
LogP13.01
Rot. Bonds9

About 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole

2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole (PubChem CID 139163001) has the molecular formula C44H56BN4P and a molecular weight of 682.75 g/mol. Its IUPAC name is 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole.

Molecular Properties

Compound Name2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole
PubChem CID139163001
Molecular FormulaC44H56BN4P
Molecular Weight682.75 g/mol
Exact Mass682.43
IUPAC Name2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole
SMILESCc1cccc(C)c1N1C=CN(c2c(C)cccc2C)P1B1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C44H56BN4P/c1-29(2)37-21-15-22-38(30(3)4)43(37)46-25-26-47(44-39(31(5)6)23-16-24-40(44)32(7)8)45(46)50-48(41-33(9)17-13-18-34(41)10)27-28-49(50)42-35(11)19-14-20-36(42)12/h13-32H,1-12H3
InChIKeyAFPCFURUHBFBQB-UHFFFAOYSA-N
XLogP13.01
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole
CID 132558488
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
CID 166020394
CID 177402644
CID 177402644
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
(1R,2S,6S,7R)-4-(2-methyl-6-propan-2-ylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100724781
2-iodo-1-(2-methylphenyl)-3-propan-2-ylbenzene
CID 139908776
bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);(2S)-1-(2,6-dimethylphenyl)-2-methyl-3-(2-methylphenyl)-2H-imidazole;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole
CID 160784637
2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole
CID 166020341
4-(2-methyl-6-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007463
2-methyl-6-propan-2-ylaniline
CID 162117439
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole?
The IUPAC name of 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole (CID 139163001) is 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole.
What is the SMILES notation for 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole?
The canonical SMILES for 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole is Cc1cccc(C)c1N1C=CN(c2c(C)cccc2C)P1B1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole?
The InChIKey is AFPCFURUHBFBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56BN4P/c1-29(2)37-21-15-22-38(30(3)4)43(37)46-25-26-47(44-39(31(5)6)23-16-24-40(44)32(7)8)45(46)50-48(41-33(9)17-13-18-34(41)10)27-28-49(50)42-35(11)19-14-20-36(42)12/h13-32H,1-12H3.
What are the key properties of 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole?
2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole has a molecular weight of 682.75 g/mol, XLogP of 13.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborol-2-yl]-1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphosphole is sourced from PubChem (CID 139163001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).