2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide

C55H77N2OW-3 — CID 58460813

IUPAC2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide
SMILESCC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1N=[W].[CH2-]C[CH2-].c1cc[n-]c1
InChIInChI=1S/C36H50O.C12H17N.C4H4N.C3H6.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-5-3-1;1-3-2;/h13-25,37H,1-12H3;5-9H,1-4H3;1-4H;1-3H2;/q;;-1;-2;
InChIKeyBQWWQWKBZJRIEH-UHFFFAOYSA-N
MW966.07 g/mol
LogP17.45
Rot. Bonds11

About 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide

2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide (PubChem CID 58460813) has the molecular formula C55H77N2OW-3 and a molecular weight of 966.07 g/mol. Its IUPAC name is 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide.

Molecular Properties

Compound Name2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide
PubChem CID58460813
Molecular FormulaC55H77N2OW-3
Molecular Weight966.07 g/mol
Exact Mass965.56
IUPAC Name2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide
SMILESCC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1N=[W].[CH2-]C[CH2-].c1cc[n-]c1
InChIInChI=1S/C36H50O.C12H17N.C4H4N.C3H6.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-5-3-1;1-3-2;/h13-25,37H,1-12H3;5-9H,1-4H3;1-4H;1-3H2;/q;;-1;-2;
InChIKeyBQWWQWKBZJRIEH-UHFFFAOYSA-N
XLogP17.45
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.07
LogP ≤ 517.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide?
The IUPAC name of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide (CID 58460813) is 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide.
What is the SMILES notation for 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide?
The canonical SMILES for 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide is CC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1N=[W].[CH2-]C[CH2-].c1cc[n-]c1.
What is the InChIKey of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide?
The InChIKey is BQWWQWKBZJRIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O.C12H17N.C4H4N.C3H6.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-5-3-1;1-3-2;/h13-25,37H,1-12H3;5-9H,1-4H3;1-4H;1-3H2;/q;;-1;-2;.
What are the key properties of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide?
2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide has a molecular weight of 966.07 g/mol, XLogP of 17.45, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;[2,6-di(propan-2-yl)phenyl]iminotungsten;propane;pyrrol-1-ide is sourced from PubChem (CID 58460813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).