[2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane

C48H86P4 — CID 140544690

IUPAC[2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane
SMILESCC(C)(C)P(Cc1cccc(-c2cccc(CP(C(C)(C)C)C(C)(C)C)c2CP(C(C)(C)C)C(C)(C)C)c1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C48H86P4/c1-41(2,3)49(42(4,5)6)31-35-27-25-29-37(39(35)33-51(45(13,14)15)46(16,17)18)38-30-26-28-36(32-50(43(7,8)9)44(10,11)12)40(38)34-52(47(19,20)21)48(22,23)24/h25-30H,31-34H2,1-24H3
InChIKeyYAKYODOFHPWZAS-UHFFFAOYSA-N
MW787.11 g/mol
LogP17.67
Rot. Bonds9

About [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane

[2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane (PubChem CID 140544690) has the molecular formula C48H86P4 and a molecular weight of 787.11 g/mol. Its IUPAC name is [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane.

Molecular Properties

Compound Name[2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane
PubChem CID140544690
Molecular FormulaC48H86P4
Molecular Weight787.11 g/mol
Exact Mass786.57
IUPAC Name[2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane
SMILESCC(C)(C)P(Cc1cccc(-c2cccc(CP(C(C)(C)C)C(C)(C)C)c2CP(C(C)(C)C)C(C)(C)C)c1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C48H86P4/c1-41(2,3)49(42(4,5)6)31-35-27-25-29-37(39(35)33-51(45(13,14)15)46(16,17)18)38-30-26-28-36(32-50(43(7,8)9)44(10,11)12)40(38)34-52(47(19,20)21)48(22,23)24/h25-30H,31-34H2,1-24H3
InChIKeyYAKYODOFHPWZAS-UHFFFAOYSA-N
XLogP17.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.11
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane?
The IUPAC name of [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane (CID 140544690) is [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane.
What is the SMILES notation for [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane?
The canonical SMILES for [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane is CC(C)(C)P(Cc1cccc(-c2cccc(CP(C(C)(C)C)C(C)(C)C)c2CP(C(C)(C)C)C(C)(C)C)c1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane?
The InChIKey is YAKYODOFHPWZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86P4/c1-41(2,3)49(42(4,5)6)31-35-27-25-29-37(39(35)33-51(45(13,14)15)46(16,17)18)38-30-26-28-36(32-50(43(7,8)9)44(10,11)12)40(38)34-52(47(19,20)21)48(22,23)24/h25-30H,31-34H2,1-24H3.
What are the key properties of [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane?
[2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane has a molecular weight of 787.11 g/mol, XLogP of 17.67, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane is sourced from PubChem (CID 140544690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).