12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

C25H14N2O2 — CID 58291645

About 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (PubChem CID 58291645) has the molecular formula C25H14N2O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

Molecular Properties

• Compound Name: 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
• PubChem CID: 58291645
• Molecular Formula: C25H14N2O2
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.11
• IUPAC Name: 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
• SMILES: [C-]#[N+]c1cc2c3c(ccc4c5c(C)ccc6cccc(c1c34)c65)C(=O)N(C)C2=O
• InChI: InChI=1S/C25H14N2O2/c1-12-7-8-13-5-4-6-14-20(13)19(12)15-9-10-16-21-17(25(29)27(3)24(16)28)11-18(26-2)22(14)23(15)21/h4-11H,1,3H3
• InChIKey: ZJNUYSHMPCVDIW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 41.74 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The IUPAC name of 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (CID 58291645) is 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

What is the SMILES notation for 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The canonical SMILES for 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is [C-]#[N+]c1cc2c3c(ccc4c5c(C)ccc6cccc(c1c34)c65)C(=O)N(C)C2=O.

What is the InChIKey of 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

The InChIKey is ZJNUYSHMPCVDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O2/c1-12-7-8-13-5-4-6-14-20(13)19(12)15-9-10-16-21-17(25(29)27(3)24(16)28)11-18(26-2)22(14)23(15)21/h4-11H,1,3H3.

What are the key properties of 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?

12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione has a molecular weight of 374.40 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-isocyano-3,16-dimethyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is sourced from PubChem (CID 58291645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).