chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)

C56H76CrN2O6 — CID 139142290

IUPACchromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1[O-])[N-]c1c([O-])c(C(C)(C)C)cc(C(C)(C)C)c1O2.CC(C)(C)c1cc(C(C)(C)C)c2c(c1[O-])[N-]c1c([O-])c(C(C)(C)C)cc(C(C)(C)C)c1O2.[Cr+6]
InChIInChI=1S/2C28H40NO3.Cr/c2*1-25(2,3)15-13-17(27(7,8)9)23-19(21(15)30)29-20-22(31)16(26(4,5)6)14-18(24(20)32-23)28(10,11)12;/h2*13-14,30-31H,1-12H3;/q2*-1;+6/p-4
InChIKeyPHTMMXQHZCYAKF-UHFFFAOYSA-J
MW925.23 g/mol
LogP14.93
Rot. Bonds

About chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)

chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate) (PubChem CID 139142290) has the molecular formula C56H76CrN2O6 and a molecular weight of 925.23 g/mol. Its IUPAC name is chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate).

Molecular Properties

Compound Namechromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)
PubChem CID139142290
Molecular FormulaC56H76CrN2O6
Molecular Weight925.23 g/mol
Exact Mass924.51
IUPAC Namechromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1[O-])[N-]c1c([O-])c(C(C)(C)C)cc(C(C)(C)C)c1O2.CC(C)(C)c1cc(C(C)(C)C)c2c(c1[O-])[N-]c1c([O-])c(C(C)(C)C)cc(C(C)(C)C)c1O2.[Cr+6]
InChIInChI=1S/2C28H40NO3.Cr/c2*1-25(2,3)15-13-17(27(7,8)9)23-19(21(15)30)29-20-22(31)16(26(4,5)6)14-18(24(20)32-23)28(10,11)12;/h2*13-14,30-31H,1-12H3;/q2*-1;+6/p-4
InChIKeyPHTMMXQHZCYAKF-UHFFFAOYSA-J
XLogP14.93
TPSA138.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.23
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)?
The IUPAC name of chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate) (CID 139142290) is chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate).
What is the SMILES notation for chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)?
The canonical SMILES for chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate) is CC(C)(C)c1cc(C(C)(C)C)c2c(c1[O-])[N-]c1c([O-])c(C(C)(C)C)cc(C(C)(C)C)c1O2.CC(C)(C)c1cc(C(C)(C)C)c2c(c1[O-])[N-]c1c([O-])c(C(C)(C)C)cc(C(C)(C)C)c1O2.[Cr+6].
What is the InChIKey of chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)?
The InChIKey is PHTMMXQHZCYAKF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C28H40NO3.Cr/c2*1-25(2,3)15-13-17(27(7,8)9)23-19(21(15)30)29-20-22(31)16(26(4,5)6)14-18(24(20)32-23)28(10,11)12;/h2*13-14,30-31H,1-12H3;/q2*-1;+6/p-4.
What are the key properties of chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate)?
chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate) has a molecular weight of 925.23 g/mol, XLogP of 14.93, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(6+);bis(2,4,6,8-tetratert-butylphenoxazin-10-ide-1,9-diolate) is sourced from PubChem (CID 139142290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).