bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)

C54H62N6Zr-2 — CID 170526512

IUPACbis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.CC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/2C26H28N3.2CH3.Zr/c2*1-18(2)22-11-8-12-23(19(3)4)25(22)27-24-14-13-21-15-16-29(26(21)28-24)17-20-9-6-5-7-10-20;;;/h2*5-16,18-19H,17H2,1-4H3;2*1H3;/q4*-1;+2
InChIKeyMBWWKUVKABPQNJ-UHFFFAOYSA-N
MW886.36 g/mol
LogP16.23
Rot. Bonds12

About bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)

bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+) (PubChem CID 170526512) has the molecular formula C54H62N6Zr-2 and a molecular weight of 886.36 g/mol. Its IUPAC name is bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+).

Molecular Properties

Compound Namebis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)
PubChem CID170526512
Molecular FormulaC54H62N6Zr-2
Molecular Weight886.36 g/mol
Exact Mass884.41
IUPAC Namebis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.CC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/2C26H28N3.2CH3.Zr/c2*1-18(2)22-11-8-12-23(19(3)4)25(22)27-24-14-13-21-15-16-29(26(21)28-24)17-20-9-6-5-7-10-20;;;/h2*5-16,18-19H,17H2,1-4H3;2*1H3;/q4*-1;+2
InChIKeyMBWWKUVKABPQNJ-UHFFFAOYSA-N
XLogP16.23
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.36
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene
CID 170526510
(1-benzylpyrrolo[2,3-b]pyridin-6-yl)methanol
CID 90133258
1-benzylpyrrolo[2,3-b]pyridine-6-carbonitrile
CID 90133488
1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine
CID 163256578
1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 162366446
1-benzyl-7-(2-methylpropyl)indole
CID 59836563
bis([2,6-di(propan-2-yl)phenyl]-[6-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]azanide);bis(molybdenum(2+));diacetate
CID 139044730
1-benzyl-4-propan-2-ylpyrazol-5-amine
CID 126480379
7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidine
CID 129216122
1-(1-benzylindol-6-yl)-N-methylpropan-2-amine
CID 115107353
1-benzyl-2-bromo-3-methylpyrrole
CID 139840264
1-benzylindol-6-amine
CID 69325204

Frequently Asked Questions

What is the IUPAC name of bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)?
The IUPAC name of bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+) (CID 170526512) is bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+).
What is the SMILES notation for bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)?
The canonical SMILES for bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+) is CC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.CC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.[CH3-].[CH3-].[Zr+2].
What is the InChIKey of bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)?
The InChIKey is MBWWKUVKABPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28N3.2CH3.Zr/c2*1-18(2)22-11-8-12-23(19(3)4)25(22)27-24-14-13-21-15-16-29(26(21)28-24)17-20-9-6-5-7-10-20;;;/h2*5-16,18-19H,17H2,1-4H3;2*1H3;/q4*-1;+2.
What are the key properties of bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+)?
bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+) has a molecular weight of 886.36 g/mol, XLogP of 16.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide);carbanide;zirconium(2+) is sourced from PubChem (CID 170526512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).