[1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene

C63H69HfN3 — CID 171734896

IUPAC[1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene
SMILESCCCCn1c(-c2c(C)cc(C)cc2C)nc2c([N-]c3c4cc(C(C)(C)C)ccc4cc4ccc(C(C)(C)C)cc34)cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C42H48N3.3C7H7.Hf/c1-11-12-20-45-36-15-13-14-35(39(36)44-40(45)37-27(3)21-26(2)22-28(37)4)43-38-33-24-31(41(5,6)7)18-16-29(33)23-30-17-19-32(25-34(30)38)42(8,9)10;3*1-7-5-3-2-4-6-7;/h13-19,21-25H,11-12,20H2,1-10H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyCPCLDWAMKMSGMI-UHFFFAOYSA-N
MW1046.76 g/mol
LogP18.27
Rot. Bonds6

About [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene

[1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene (PubChem CID 171734896) has the molecular formula C63H69HfN3 and a molecular weight of 1046.76 g/mol. Its IUPAC name is [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene.

Molecular Properties

Compound Name[1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene
PubChem CID171734896
Molecular FormulaC63H69HfN3
Molecular Weight1046.76 g/mol
Exact Mass1047.50
IUPAC Name[1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene
SMILESCCCCn1c(-c2c(C)cc(C)cc2C)nc2c([N-]c3c4cc(C(C)(C)C)ccc4cc4ccc(C(C)(C)C)cc34)cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C42H48N3.3C7H7.Hf/c1-11-12-20-45-36-15-13-14-35(39(36)44-40(45)37-27(3)21-26(2)22-28(37)4)43-38-33-24-31(41(5,6)7)18-16-29(33)23-30-17-19-32(25-34(30)38)42(8,9)10;3*1-7-5-3-2-4-6-7;/h13-19,21-25H,11-12,20H2,1-10H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyCPCLDWAMKMSGMI-UHFFFAOYSA-N
XLogP18.27
TPSA31.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.76
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene
CID 164912076
1-butyl-4,5-dimethyl-2-(2,4,6-trimethylphenyl)imidazole
CID 142562424
2-[5-(2,6-ditert-butylanthracen-9-yl)pyrrol-1-id-2-yl]-3,5-dimethylpyridine;hafnium(4+);methanidylbenzene
CID 162784807
1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine
CID 164912118
1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine
CID 164912001
1-butyl-2-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)benzimidazol-4-amine
CID 164912050
3,6-ditert-butyl-9-heptylcarbazole
CID 146635987
3,6-ditert-butyl-9-hexylcarbazole
CID 146671988
1-butyl-N-methyl-2-naphthalen-1-ylbenzimidazol-4-amine
CID 164912027
1-butyl-N,2-dinaphthalen-1-ylbenzimidazol-4-amine
CID 164912077
[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-[5-[[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]azanidyl]pentyl]azanide;hafnium;methanidylbenzene
CID 155617082
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777

Frequently Asked Questions

What is the IUPAC name of [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene?
The IUPAC name of [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene (CID 171734896) is [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene.
What is the SMILES notation for [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene?
The canonical SMILES for [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene is CCCCn1c(-c2c(C)cc(C)cc2C)nc2c([N-]c3c4cc(C(C)(C)C)ccc4cc4ccc(C(C)(C)C)cc34)cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].
What is the InChIKey of [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene?
The InChIKey is CPCLDWAMKMSGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N3.3C7H7.Hf/c1-11-12-20-45-36-15-13-14-35(39(36)44-40(45)37-27(3)21-26(2)22-28(37)4)43-38-33-24-31(41(5,6)7)18-16-29(33)23-30-17-19-32(25-34(30)38)42(8,9)10;3*1-7-5-3-2-4-6-7;/h13-19,21-25H,11-12,20H2,1-10H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene?
[1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene has a molecular weight of 1046.76 g/mol, XLogP of 18.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 171734896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).