[10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium

C40H30N5O2+ — CID 154620033

About [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium

[10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium (PubChem CID 154620033) has the molecular formula C40H30N5O2+ and a molecular weight of 612.71 g/mol. Its IUPAC name is [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium
• PubChem CID: 154620033
• Molecular Formula: C40H30N5O2+
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.24
• IUPAC Name: [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium
• SMILES: [C-]#[N+]/C(C#N)=C1\C(=C2c3ccccc3C(=[N+](C)C)c3ccccc32)C(O)=C1c1c2cccc3c2c(c2cccc(O)c12)N(C)CN3C
• InChI: InChI=1S/C40H29N5O2/c1-42-28(20-41)35-36(31-22-12-6-8-14-24(22)38(43(2)3)25-15-9-7-13-23(25)31)40(47)37(35)34-26-16-10-18-29-32(26)39(45(5)21-44(29)4)27-17-11-19-30(46)33(27)34/h6-19H,21H2,2-5H3,(H-,46,47)/p+1/b35-28+
• InChIKey: KIOLCAWQZCPSCC-AWQADKOQSA-O
• XLogP: 7.45
• TPSA: 78.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium?

The IUPAC name of [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium (CID 154620033) is [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium.

What is the SMILES notation for [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium?

The canonical SMILES for [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium is [C-]#[N+]/C(C#N)=C1\C(=C2c3ccccc3C(=[N+](C)C)c3ccccc32)C(O)=C1c1c2cccc3c2c(c2cccc(O)c12)N(C)CN3C.

What is the InChIKey of [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium?

The InChIKey is KIOLCAWQZCPSCC-AWQADKOQSA-O. The full InChI is InChI=1S/C40H29N5O2/c1-42-28(20-41)35-36(31-22-12-6-8-14-24(22)38(43(2)3)25-15-9-7-13-23(25)31)40(47)37(35)34-26-16-10-18-29-32(26)39(45(5)21-44(29)4)27-17-11-19-30(46)33(27)34/h6-19H,21H2,2-5H3,(H-,46,47)/p+1/b35-28+.

What are the key properties of [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium?

[10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium has a molecular weight of 612.71 g/mol, XLogP of 7.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium is sourced from PubChem (CID 154620033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).