[2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane

C62H88P2 — CID 56646869

IUPAC[2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C62H88P2/c1-55(2,3)41-29-42(56(4,5)6)34-49(33-41)63(50-35-43(57(7,8)9)30-44(36-50)58(10,11)12)53-27-25-26-28-54(53)64(51-37-45(59(13,14)15)31-46(38-51)60(16,17)18)52-39-47(61(19,20)21)32-48(40-52)62(22,23)24/h25-40H,1-24H3
InChIKeyMIBACZPRZQXCCS-UHFFFAOYSA-N
MW895.33 g/mol
LogP15.58
Rot. Bonds6

About [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane

[2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane (PubChem CID 56646869) has the molecular formula C62H88P2 and a molecular weight of 895.33 g/mol. Its IUPAC name is [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane.

Molecular Properties

Compound Name[2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane
PubChem CID56646869
Molecular FormulaC62H88P2
Molecular Weight895.33 g/mol
Exact Mass894.64
IUPAC Name[2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C62H88P2/c1-55(2,3)41-29-42(56(4,5)6)34-49(33-41)63(50-35-43(57(7,8)9)30-44(36-50)58(10,11)12)53-27-25-26-28-54(53)64(51-37-45(59(13,14)15)31-46(38-51)60(16,17)18)52-39-47(61(19,20)21)32-48(40-52)62(22,23)24/h25-40H,1-24H3
InChIKeyMIBACZPRZQXCCS-UHFFFAOYSA-N
XLogP15.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.33
LogP ≤ 515.58
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-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane?
The IUPAC name of [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane (CID 56646869) is [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane.
What is the SMILES notation for [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane?
The canonical SMILES for [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane?
The InChIKey is MIBACZPRZQXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H88P2/c1-55(2,3)41-29-42(56(4,5)6)34-49(33-41)63(50-35-43(57(7,8)9)30-44(36-50)58(10,11)12)53-27-25-26-28-54(53)64(51-37-45(59(13,14)15)31-46(38-51)60(16,17)18)52-39-47(61(19,20)21)32-48(40-52)62(22,23)24/h25-40H,1-24H3.
What are the key properties of [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane?
[2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane has a molecular weight of 895.33 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane is sourced from PubChem (CID 56646869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).