(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene

C47H49HfN3-4 — CID 170526510

IUPAC(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene
SMILESCC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C26H28N3.3C7H7.Hf/c1-18(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;3*1-7-5-3-2-4-6-7;/h5-16,18-19H,17H2,1-4H3;3*2-6H,1H2;/q4*-1;
InChIKeyAVDVURBERKUGHF-UHFFFAOYSA-N
MW834.42 g/mol
LogP13.27
Rot. Bonds6

About (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene

(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene (PubChem CID 170526510) has the molecular formula C47H49HfN3-4 and a molecular weight of 834.42 g/mol. Its IUPAC name is (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene.

Molecular Properties

Compound Name(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene
PubChem CID170526510
Molecular FormulaC47H49HfN3-4
Molecular Weight834.42 g/mol
Exact Mass835.34
IUPAC Name(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene
SMILESCC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C26H28N3.3C7H7.Hf/c1-18(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;3*1-7-5-3-2-4-6-7;/h5-16,18-19H,17H2,1-4H3;3*2-6H,1H2;/q4*-1;
InChIKeyAVDVURBERKUGHF-UHFFFAOYSA-N
XLogP13.27
TPSA31.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.42
LogP ≤ 513.27
H-Bond Donors ≤ 50
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 (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene?
The IUPAC name of (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene (CID 170526510) is (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene.
What is the SMILES notation for (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene?
The canonical SMILES for (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene is CC(C)c1cccc(C(C)C)c1[N-]c1ccc2ccn(Cc3ccccc3)c2n1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].
What is the InChIKey of (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene?
The InChIKey is AVDVURBERKUGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N3.3C7H7.Hf/c1-18(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;3*1-7-5-3-2-4-6-7;/h5-16,18-19H,17H2,1-4H3;3*2-6H,1H2;/q4*-1;.
What are the key properties of (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene?
(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene has a molecular weight of 834.42 g/mol, XLogP of 13.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene is sourced from PubChem (CID 170526510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).