(Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile

C64H40N12O4 — CID 159114857

About (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile

(Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile (PubChem CID 159114857) has the molecular formula C64H40N12O4 and a molecular weight of 1041.10 g/mol. Its IUPAC name is (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile
• PubChem CID: 159114857
• Molecular Formula: C64H40N12O4
• Molecular Weight: 1041.10 g/mol
• Exact Mass: 1040.33
• IUPAC Name: (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.[C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C
• InChI: InChI=1S/2C32H20N6O2/c2*1-17(25(15-33)35-3)19-7-9-27-21(11-19)31(39)23-13-30-24(14-29(23)37(27)5)32(40)22-12-20(8-10-28(22)38(30)6)18(2)26(16-34)36-4/h2*7-14H,1-2,5-6H3/b2*25-17-,26-18+
• InChIKey: KEYMUIHCMZILIN-NAIVXZGUSA-N
• XLogP: 12.09
• TPSA: 200.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.10
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile?

The IUPAC name of (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile (CID 159114857) is (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile.

What is the SMILES notation for (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile?

The canonical SMILES for (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile is [C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.[C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.

What is the InChIKey of (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile?

The InChIKey is KEYMUIHCMZILIN-NAIVXZGUSA-N. The full InChI is InChI=1S/2C32H20N6O2/c2*1-17(25(15-33)35-3)19-7-9-27-21(11-19)31(39)23-13-30-24(14-29(23)37(27)5)32(40)22-12-20(8-10-28(22)38(30)6)18(2)26(16-34)36-4/h2*7-14H,1-2,5-6H3/b2*25-17-,26-18+.

What are the key properties of (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile?

(Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile has a molecular weight of 1041.10 g/mol, XLogP of 12.09, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile is sourced from PubChem (CID 159114857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).