1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde

C79H53F3N8O7S+6 — CID 158233467

About 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde

1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde (PubChem CID 158233467) has the molecular formula C79H53F3N8O7S+6 and a molecular weight of 1315.40 g/mol. Its IUPAC name is 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde.

Molecular Properties

• Compound Name: 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde
• PubChem CID: 158233467
• Molecular Formula: C79H53F3N8O7S+6
• Molecular Weight: 1315.40 g/mol
• Exact Mass: 1314.37
• IUPAC Name: 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde
• SMILES: N#Cc1cc[n+]2c(c1)-c1cc(C=O)ccc1C2.N#Cc1ccc2[n+](c1)Cc1ccc(C=O)cc1-2.O=Cc1cc2c(o1)-c1cccc[n+]1C2.O=Cc1cc2c(s1)-c1cccc[n+]1C2.O=Cc1ccc2c(c1)-c1cc(C(F)(F)F)cc[n+]1C2.O=Cc1ccc2c3c1ccc1ccc[n+](c13)C2
• InChI: InChI=1S/C15H10NO.C14H9F3NO.2C14H9N2O.C11H8NO2.C11H8NOS/c17-9-12-4-3-11-8-16-7-1-2-10-5-6-13(12)14(11)15(10)16;15-14(16,17)11-3-4-18-7-10-2-1-9(8-19)5-12(10)13(18)6-11;15-6-11-2-4-14-13-5-10(9-17)1-3-12(13)8-16(14)7-11;15-7-10-3-4-16-8-12-2-1-11(9-17)5-13(12)14(16)6-10;2*13-7-9-5-8-6-12-4-2-1-3-10(12)11(8)14-9/h1-7,9H,8H2;1-6,8H,7H2;1-5,7,9H,8H2;1-6,9H,8H2;2*1-5,7H,6H2/q6*+1
• InChIKey: OPYBJXJXDHMJAM-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 186.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.40
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde?

The IUPAC name of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde (CID 158233467) is 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde.

What is the SMILES notation for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde?

The canonical SMILES for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde is N#Cc1cc[n+]2c(c1)-c1cc(C=O)ccc1C2.N#Cc1ccc2[n+](c1)Cc1ccc(C=O)cc1-2.O=Cc1cc2c(o1)-c1cccc[n+]1C2.O=Cc1cc2c(s1)-c1cccc[n+]1C2.O=Cc1ccc2c(c1)-c1cc(C(F)(F)F)cc[n+]1C2.O=Cc1ccc2c3c1ccc1ccc[n+](c13)C2.

What is the InChIKey of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde?

The InChIKey is OPYBJXJXDHMJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10NO.C14H9F3NO.2C14H9N2O.C11H8NO2.C11H8NOS/c17-9-12-4-3-11-8-16-7-1-2-10-5-6-13(12)14(11)15(10)16;15-14(16,17)11-3-4-18-7-10-2-1-9(8-19)5-12(10)13(18)6-11;15-6-11-2-4-14-13-5-10(9-17)1-3-12(13)8-16(14)7-11;15-7-10-3-4-16-8-12-2-1-11(9-17)5-13(12)14(16)6-10;2*13-7-9-5-8-6-12-4-2-1-3-10(12)11(8)14-9/h1-7,9H,8H2;1-6,8H,7H2;1-5,7,9H,8H2;1-6,9H,8H2;2*1-5,7H,6H2/q6*+1.

What are the key properties of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde?

1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde has a molecular weight of 1315.40 g/mol, XLogP of 11.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene-9-carbaldehyde;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-2-carbonitrile;9-formyl-6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-furo[2,3-a]indolizin-5-ium-2-carbaldehyde;4H-thieno[2,3-a]indolizin-5-ium-2-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde is sourced from PubChem (CID 158233467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).