ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C49H64N2Ni — CID 87821103

About ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)

ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87821103) has the molecular formula C49H64N2Ni and a molecular weight of 739.76 g/mol. Its IUPAC name is ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

• Compound Name: ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
• PubChem CID: 87821103
• Molecular Formula: C49H64N2Ni
• Molecular Weight: 739.76 g/mol
• Exact Mass: 738.44
• IUPAC Name: ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
• SMILES: CCCCCCC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1CCCCC.[CH2-]Cc1ccccc1.[CH2-]Cc1ccccc1.[Ni+2]
• InChI: InChI=1S/C33H46N2.2C8H9.Ni/c1-9-11-13-15-17-31-30(16-14-12-10-2)32(28-18-22(3)26(7)23(4)19-28)35(34)33(31)29-20-24(5)27(8)25(6)21-29;2*1-2-8-6-4-3-5-7-8;/h18-21H,9-17H2,1-8H3;2*3-7H,1-2H2;/q;2*-1;+2
• InChIKey: UCEMERXLRPNKEY-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 25.31 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.76
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The IUPAC name of ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87821103) is ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+).

What is the SMILES notation for ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The canonical SMILES for ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1CCCCC.[CH2-]Cc1ccccc1.[CH2-]Cc1ccccc1.[Ni+2].

What is the InChIKey of ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The InChIKey is UCEMERXLRPNKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2.2C8H9.Ni/c1-9-11-13-15-17-31-30(16-14-12-10-2)32(28-18-22(3)26(7)23(4)19-28)35(34)33(31)29-20-24(5)27(8)25(6)21-29;2*1-2-8-6-4-3-5-7-8;/h18-21H,9-17H2,1-8H3;2*3-7H,1-2H2;/q;2*-1;+2.

What are the key properties of ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 739.76 g/mol, XLogP of 14.38, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethylbenzene;[3-hexyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87821103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).