bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane

C42H52N6Nb2O4 — CID 139106666

IUPACbis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Nb+3].[Nb+3].c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1.c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1
InChIInChI=1S/2C13H10N3.4C4H8O.2Nb/c2*1-4-10(14-7-1)13(11-5-2-8-15-11)12-6-3-9-16-12;4*1-2-4-5-3-1;;/h2*1-9,13H;4*1-4H2;;/q2*-3;;;;;2*+3
InChIKeyHPYVJCWEPGZMII-UHFFFAOYSA-N
MW890.73 g/mol
LogP6.66
Rot. Bonds6

About bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane

bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane (PubChem CID 139106666) has the molecular formula C42H52N6Nb2O4 and a molecular weight of 890.73 g/mol. Its IUPAC name is bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane.

Molecular Properties

Compound Namebis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane
PubChem CID139106666
Molecular FormulaC42H52N6Nb2O4
Molecular Weight890.73 g/mol
Exact Mass890.22
IUPAC Namebis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Nb+3].[Nb+3].c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1.c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1
InChIInChI=1S/2C13H10N3.4C4H8O.2Nb/c2*1-4-10(14-7-1)13(11-5-2-8-15-11)12-6-3-9-16-12;4*1-2-4-5-3-1;;/h2*1-9,13H;4*1-4H2;;/q2*-3;;;;;2*+3
InChIKeyHPYVJCWEPGZMII-UHFFFAOYSA-N
XLogP6.66
TPSA121.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.73
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane?
The IUPAC name of bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane (CID 139106666) is bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane.
What is the SMILES notation for bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane?
The canonical SMILES for bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Nb+3].[Nb+3].c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1.c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1.
What is the InChIKey of bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane?
The InChIKey is HPYVJCWEPGZMII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10N3.4C4H8O.2Nb/c2*1-4-10(14-7-1)13(11-5-2-8-15-11)12-6-3-9-16-12;4*1-2-4-5-3-1;;/h2*1-9,13H;4*1-4H2;;/q2*-3;;;;;2*+3.
What are the key properties of bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane?
bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane has a molecular weight of 890.73 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);bis(niobium(3+));oxolane is sourced from PubChem (CID 139106666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).