carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel

C33H41NNiO-2 — CID 178022784

About carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel

carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel (PubChem CID 178022784) has the molecular formula C33H41NNiO-2 and a molecular weight of 526.39 g/mol. Its IUPAC name is carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel.

Molecular Properties

• Compound Name: carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel
• PubChem CID: 178022784
• Molecular Formula: C33H41NNiO-2
• Molecular Weight: 526.39 g/mol
• Exact Mass: 525.26
• IUPAC Name: carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel
• SMILES: CC(=O)CCCCCN1/C(=C\C=C\C=C\C(=[Ni])C(C)(C)c2[c-]cccc2)C(C)(C)c2ccccc21.[CH3-]
• InChI: InChI=1S/C32H38NO.CH3.Ni/c1-26(34)18-10-9-17-25-33-29-22-15-14-21-28(29)32(4,5)30(33)23-13-6-7-16-24-31(2,3)27-19-11-8-12-20-27;;/h6-8,11-16,19,21-23H,9-10,17-18,25H2,1-5H3;1H3;/q2*-1;/b13-6+,16-7+,30-23-
• InChIKey: UNLQRZWZFJCMQR-JVODZZOISA-N
• XLogP: 7.88
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel?

The IUPAC name of carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel (CID 178022784) is carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel.

What is the SMILES notation for carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel?

The canonical SMILES for carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel is CC(=O)CCCCCN1/C(=C\C=C\C=C\C(=[Ni])C(C)(C)c2[c-]cccc2)C(C)(C)c2ccccc21.[CH3-].

What is the InChIKey of carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel?

The InChIKey is UNLQRZWZFJCMQR-JVODZZOISA-N. The full InChI is InChI=1S/C32H38NO.CH3.Ni/c1-26(34)18-10-9-17-25-33-29-22-15-14-21-28(29)32(4,5)30(33)23-13-6-7-16-24-31(2,3)27-19-11-8-12-20-27;;/h6-8,11-16,19,21-23H,9-10,17-18,25H2,1-5H3;1H3;/q2*-1;/b13-6+,16-7+,30-23-;;.

What are the key properties of carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel?

carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel has a molecular weight of 526.39 g/mol, XLogP of 7.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[(4E,6E,8Z)-8-[3,3-dimethyl-1-(6-oxoheptyl)indol-2-ylidene]-2-methyl-2-phenylocta-4,6-dien-3-ylidene]nickel is sourced from PubChem (CID 178022784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).