12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene

C21H13Cl2N — CID 102369374

IUPAC12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene
SMILESClc1ccc(-c2nc3ccc4ccccc4c3c3c2CC3)c(Cl)c1
InChIInChI=1S/C21H13Cl2N/c22-13-6-7-17(18(23)11-13)21-16-9-8-15(16)20-14-4-2-1-3-12(14)5-10-19(20)24-21/h1-7,10-11H,8-9H2
InChIKeyAKBOUMLGWAVHLX-UHFFFAOYSA-N
MW350.25 g/mol
LogP6.46
Rot. Bonds1

About 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene

12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene (PubChem CID 102369374) has the molecular formula C21H13Cl2N and a molecular weight of 350.25 g/mol. Its IUPAC name is 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene.

Molecular Properties

Compound Name12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene
PubChem CID102369374
Molecular FormulaC21H13Cl2N
Molecular Weight350.25 g/mol
Exact Mass349.04
IUPAC Name12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene
SMILESClc1ccc(-c2nc3ccc4ccccc4c3c3c2CC3)c(Cl)c1
InChIInChI=1S/C21H13Cl2N/c22-13-6-7-17(18(23)11-13)21-16-9-8-15(16)20-14-4-2-1-3-12(14)5-10-19(20)24-21/h1-7,10-11H,8-9H2
InChIKeyAKBOUMLGWAVHLX-UHFFFAOYSA-N
XLogP6.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene?
The IUPAC name of 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene (CID 102369374) is 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene.
What is the SMILES notation for 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene?
The canonical SMILES for 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene is Clc1ccc(-c2nc3ccc4ccccc4c3c3c2CC3)c(Cl)c1.
What is the InChIKey of 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene?
The InChIKey is AKBOUMLGWAVHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N/c22-13-6-7-17(18(23)11-13)21-16-9-8-15(16)20-14-4-2-1-3-12(14)5-10-19(20)24-21/h1-7,10-11H,8-9H2.
What are the key properties of 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene?
12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene has a molecular weight of 350.25 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene is sourced from PubChem (CID 102369374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).