2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene

C54H56HfN2 — CID 162784807

IUPAC2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene
SMILESCc1cnc(-c2ccc(-c3c4ccc(C(C)(C)C)cc4cc4ccc(C(C)(C)C)cc34)[n-]2)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C33H35N2.3C7H7.Hf/c1-20-15-21(2)31(34-19-20)29-14-13-28(35-29)30-26-12-11-24(32(3,4)5)17-23(26)16-22-9-10-25(18-27(22)30)33(6,7)8;3*1-7-5-3-2-4-6-7;/h9-19H,1-8H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyCLPQQVVCDWPVCS-UHFFFAOYSA-N
MW911.55 g/mol
LogP14.49
Rot. Bonds2

About 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene

2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene (PubChem CID 162784807) has the molecular formula C54H56HfN2 and a molecular weight of 911.55 g/mol. Its IUPAC name is 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene.

Molecular Properties

Compound Name2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene
PubChem CID162784807
Molecular FormulaC54H56HfN2
Molecular Weight911.55 g/mol
Exact Mass912.39
IUPAC Name2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene
SMILESCc1cnc(-c2ccc(-c3c4ccc(C(C)(C)C)cc4cc4ccc(C(C)(C)C)cc34)[n-]2)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C33H35N2.3C7H7.Hf/c1-20-15-21(2)31(34-19-20)29-14-13-28(35-29)30-26-12-11-24(32(3,4)5)17-23(26)16-22-9-10-25(18-27(22)30)33(6,7)8;3*1-7-5-3-2-4-6-7;/h9-19H,1-8H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyCLPQQVVCDWPVCS-UHFFFAOYSA-N
XLogP14.49
TPSA26.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.55
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[5-(2,7-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-2,3-dimethyl-1,3,4-thiadiazol-3-ium;hafnium;methanidylbenzene
CID 162784803
2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]pyrrol-1-id-2-yl]pyridine;2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-1H-pyrrol-2-yl]pyridine;hafnium;methanidylbenzene;zirconium(4+)
CID 163716401
[1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene
CID 171734896
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CID 131964922
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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene?
The IUPAC name of 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene (CID 162784807) is 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene.
What is the SMILES notation for 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene?
The canonical SMILES for 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene is Cc1cnc(-c2ccc(-c3c4ccc(C(C)(C)C)cc4cc4ccc(C(C)(C)C)cc34)[n-]2)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].
What is the InChIKey of 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene?
The InChIKey is CLPQQVVCDWPVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N2.3C7H7.Hf/c1-20-15-21(2)31(34-19-20)29-14-13-28(35-29)30-26-12-11-24(32(3,4)5)17-23(26)16-22-9-10-25(18-27(22)30)33(6,7)8;3*1-7-5-3-2-4-6-7;/h9-19H,1-8H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene?
2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene has a molecular weight of 911.55 g/mol, XLogP of 14.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 162784807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).