carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)

C31H40N2Zr — CID 59600729

IUPACcarbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]C(c1ccccc1)c1cccc(C2[CH-]CCC2)n1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C29H34N2.2CH3.Zr/c1-20(2)24-16-10-17-25(21(3)4)29(24)31-28(23-14-6-5-7-15-23)27-19-11-18-26(30-27)22-12-8-9-13-22;;;/h5-7,10-12,14-22,28H,8-9,13H2,1-4H3;2*1H3;/q-2;2*-1;+4
InChIKeyMMMYTJCUPIVADK-UHFFFAOYSA-N
MW531.90 g/mol
LogP9.49
Rot. Bonds7

About carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)

carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+) (PubChem CID 59600729) has the molecular formula C31H40N2Zr and a molecular weight of 531.90 g/mol. Its IUPAC name is carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+).

Molecular Properties

Compound Namecarbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)
PubChem CID59600729
Molecular FormulaC31H40N2Zr
Molecular Weight531.90 g/mol
Exact Mass530.22
IUPAC Namecarbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]C(c1ccccc1)c1cccc(C2[CH-]CCC2)n1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C29H34N2.2CH3.Zr/c1-20(2)24-16-10-17-25(21(3)4)29(24)31-28(23-14-6-5-7-15-23)27-19-11-18-26(30-27)22-12-8-9-13-22;;;/h5-7,10-12,14-22,28H,8-9,13H2,1-4H3;2*1H3;/q-2;2*-1;+4
InChIKeyMMMYTJCUPIVADK-UHFFFAOYSA-N
XLogP9.49
TPSA26.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.90
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)?
The IUPAC name of carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+) (CID 59600729) is carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+).
What is the SMILES notation for carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)?
The canonical SMILES for carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+) is CC(C)c1cccc(C(C)C)c1[N-]C(c1ccccc1)c1cccc(C2[CH-]CCC2)n1.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)?
The InChIKey is MMMYTJCUPIVADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2.2CH3.Zr/c1-20(2)24-16-10-17-25(21(3)4)29(24)31-28(23-14-6-5-7-15-23)27-19-11-18-26(30-27)22-12-8-9-13-22;;;/h5-7,10-12,14-22,28H,8-9,13H2,1-4H3;2*1H3;/q-2;2*-1;+4.
What are the key properties of carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+)?
carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+) has a molecular weight of 531.90 g/mol, XLogP of 9.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[(6-cyclopentyl-2-pyridinyl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;zirconium(4+) is sourced from PubChem (CID 59600729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).