carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)

C28H45N3Zr — CID 146812163

IUPACcarbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)
SMILESCc1c(C)c(C)c([N-]CCNCC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C26H39N3.2CH3.Zr/c1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;;;/h27H,11-14H2,1-10H3;2*1H3;/q-2;2*-1;+4
InChIKeySAJCWCJEIPTQJQ-UHFFFAOYSA-N
MW514.91 g/mol
LogP7.97
Rot. Bonds8

About carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)

carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) (PubChem CID 146812163) has the molecular formula C28H45N3Zr and a molecular weight of 514.91 g/mol. Its IUPAC name is carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+).

Molecular Properties

Compound Namecarbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)
PubChem CID146812163
Molecular FormulaC28H45N3Zr
Molecular Weight514.91 g/mol
Exact Mass513.27
IUPAC Namecarbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)
SMILESCc1c(C)c(C)c([N-]CCNCC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C26H39N3.2CH3.Zr/c1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;;;/h27H,11-14H2,1-10H3;2*1H3;/q-2;2*-1;+4
InChIKeySAJCWCJEIPTQJQ-UHFFFAOYSA-N
XLogP7.97
TPSA40.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)?
The IUPAC name of carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) (CID 146812163) is carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+).
What is the SMILES notation for carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)?
The canonical SMILES for carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) is Cc1c(C)c(C)c([N-]CCNCC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)?
The InChIKey is SAJCWCJEIPTQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3.2CH3.Zr/c1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;;;/h27H,11-14H2,1-10H3;2*1H3;/q-2;2*-1;+4.
What are the key properties of carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)?
carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) has a molecular weight of 514.91 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) is sourced from PubChem (CID 146812163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).