4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane

C40H70P2 — CID 159028683

IUPAC4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
SMILESCC(C)(C)c1ccc(CP(C(C)(C)C)C(C)(C)C)c(CP(C(C)(C)C)C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C28H52P2.C12H18/c1-24(2,3)23-17-16-21(19-29(25(4,5)6)26(7,8)9)22(18-23)20-30(27(10,11)12)28(13,14)15;1-9-6-7-11(8-10(9)2)12(3,4)5/h16-18H,19-20H2,1-15H3;6-8H,1-5H3
InChIKeyJUPFIXUCXIQASX-UHFFFAOYSA-N
MW612.95 g/mol
LogP13.74
Rot. Bonds4

About 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane

4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane (PubChem CID 159028683) has the molecular formula C40H70P2 and a molecular weight of 612.95 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane.

Molecular Properties

Compound Name4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
PubChem CID159028683
Molecular FormulaC40H70P2
Molecular Weight612.95 g/mol
Exact Mass612.50
IUPAC Name4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
SMILESCC(C)(C)c1ccc(CP(C(C)(C)C)C(C)(C)C)c(CP(C(C)(C)C)C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C28H52P2.C12H18/c1-24(2,3)23-17-16-21(19-29(25(4,5)6)26(7,8)9)22(18-23)20-30(27(10,11)12)28(13,14)15;1-9-6-7-11(8-10(9)2)12(3,4)5/h16-18H,19-20H2,1-15H3;6-8H,1-5H3
InChIKeyJUPFIXUCXIQASX-UHFFFAOYSA-N
XLogP13.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.95
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane 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

4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
bis(5-tert-butyl-2-methylphenyl)phosphinous acid
CID 71196791
N-[(5-tert-butyl-2-methylphenyl)methyl]-2-methylpropan-2-amine
CID 82129150
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid
CID 116838224
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene
CID 58775966
O-[(4-tert-butyl-2-methylphenyl)methyl]hydroxylamine
CID 83698395

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane?
The IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane (CID 159028683) is 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane.
What is the SMILES notation for 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane?
The canonical SMILES for 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane is CC(C)(C)c1ccc(CP(C(C)(C)C)C(C)(C)C)c(CP(C(C)(C)C)C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane?
The InChIKey is JUPFIXUCXIQASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52P2.C12H18/c1-24(2,3)23-17-16-21(19-29(25(4,5)6)26(7,8)9)22(18-23)20-30(27(10,11)12)28(13,14)15;1-9-6-7-11(8-10(9)2)12(3,4)5/h16-18H,19-20H2,1-15H3;6-8H,1-5H3.
What are the key properties of 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane?
4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane has a molecular weight of 612.95 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-dimethylbenzene;ditert-butyl-[[4-tert-butyl-2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane is sourced from PubChem (CID 159028683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).