benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))

C77H102N4Ni2 — CID 173166187

About benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))

benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+)) (PubChem CID 173166187) has the molecular formula C77H102N4Ni2 and a molecular weight of 1201.08 g/mol. Its IUPAC name is benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+)).

Molecular Properties

• Compound Name: benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))
• PubChem CID: 173166187
• Molecular Formula: C77H102N4Ni2
• Molecular Weight: 1201.08 g/mol
• Exact Mass: 1198.68
• IUPAC Name: benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))
• SMILES: CCCCCCC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1.CCCCCCC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1.[CH3-].[CH3-].[Ni+2].[Ni+2].[c-]1ccccc1.[c-]1ccccc1
• InChI: InChI=1S/C32H44N2.C31H42N2.2C6H5.2CH3.2Ni/c1-4-7-10-12-15-27-19-23-29(24-20-27)32-30(16-13-11-8-5-2)25-31(34(32)33)28-21-17-26(18-22-28)14-9-6-3;1-4-7-10-12-15-29-24-30(27-20-16-25(17-21-27)13-9-6-3)33(32)31(29)28-22-18-26(19-23-28)14-11-8-5-2;2*1-2-4-6-5-3-1;;;;/h17-25H,4-16H2,1-3H3;16-24H,4-15H2,1-3H3;2*1-5H;2*1H3;;/q;;4*-1;2*+2
• InChIKey: SAQDOCPRUJMVCS-UHFFFAOYSA-N
• XLogP: 23.32
• TPSA: 50.62 Ų
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.08
LogP ≤ 5	23.32
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 benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))?

The IUPAC name of benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+)) (CID 173166187) is benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+)).

What is the SMILES notation for benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))?

The canonical SMILES for benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+)) is CCCCCCC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1.CCCCCCC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1.[CH3-].[CH3-].[Ni+2].[Ni+2].[c-]1ccccc1.[c-]1ccccc1.

What is the InChIKey of benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))?

The InChIKey is SAQDOCPRUJMVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2.C31H42N2.2C6H5.2CH3.2Ni/c1-4-7-10-12-15-27-19-23-29(24-20-27)32-30(16-13-11-8-5-2)25-31(34(32)33)28-21-17-26(18-22-28)14-9-6-3;1-4-7-10-12-15-29-24-30(27-20-16-25(17-21-27)13-9-6-3)33(32)31(29)28-22-18-26(19-23-28)14-11-8-5-2;2*1-2-4-6-5-3-1;;;;/h17-25H,4-16H2,1-3H3;16-24H,4-15H2,1-3H3;2*1-5H;2*1H3;;/q;;4*-1;2*+2.

What are the key properties of benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))?

benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+)) has a molecular weight of 1201.08 g/mol, XLogP of 23.32, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+)) is sourced from PubChem (CID 173166187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).