(Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile

C31H17N5O2 — CID 123334849

About (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 123334849) has the molecular formula C31H17N5O2 and a molecular weight of 491.51 g/mol. Its IUPAC name is (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 123334849
• Molecular Formula: C31H17N5O2
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.14
• IUPAC Name: (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1ccc2c(c1)C(=O)c1cc3c(cc1C2C)c(=O)c1cc(/C=C(\C#N)[N+]#[C-])ccc1n3C
• InChI: InChI=1S/C31H17N5O2/c1-17-22-7-5-18(9-20(15-32)34-2)11-24(22)30(37)25-14-29-27(13-23(17)25)31(38)26-12-19(10-21(16-33)35-3)6-8-28(26)36(29)4/h5-14,17H,1,4H3/b20-9-,21-10+
• InChIKey: LDTHNYNJOPRYMR-QWHWCFICSA-N
• XLogP: 5.96
• TPSA: 95.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile (CID 123334849) is (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc2c(c1)C(=O)c1cc3c(cc1C2C)c(=O)c1cc(/C=C(\C#N)[N+]#[C-])ccc1n3C.

What is the InChIKey of (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is LDTHNYNJOPRYMR-QWHWCFICSA-N. The full InChI is InChI=1S/C31H17N5O2/c1-17-22-7-5-18(9-20(15-32)34-2)11-24(22)30(37)25-14-29-27(13-23(17)25)31(38)26-12-19(10-21(16-33)35-3)6-8-28(26)36(29)4/h5-14,17H,1,4H3/b20-9-,21-10+.

What are the key properties of (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile?

(Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 491.51 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 123334849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).