9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene

C24H20ClN — CID 102408042

IUPAC9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
SMILESClc1cccc(-c2nc3ccc4ccccc4c3c3c2CCCCC3)c1
InChIInChI=1S/C24H20ClN/c25-18-9-6-8-17(15-18)24-21-12-3-1-2-11-20(21)23-19-10-5-4-7-16(19)13-14-22(23)26-24/h4-10,13-15H,1-3,11-12H2
InChIKeyKRKUQGPYRYAJDU-UHFFFAOYSA-N
MW357.88 g/mol
LogP6.98
Rot. Bonds1

About 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene

9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene (PubChem CID 102408042) has the molecular formula C24H20ClN and a molecular weight of 357.88 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene.

Molecular Properties

Compound Name9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
PubChem CID102408042
Molecular FormulaC24H20ClN
Molecular Weight357.88 g/mol
Exact Mass357.13
IUPAC Name9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
SMILESClc1cccc(-c2nc3ccc4ccccc4c3c3c2CCCCC3)c1
InChIInChI=1S/C24H20ClN/c25-18-9-6-8-17(15-18)24-21-12-3-1-2-11-20(21)23-19-10-5-4-7-16(19)13-14-22(23)26-24/h4-10,13-15H,1-3,11-12H2
InChIKeyKRKUQGPYRYAJDU-UHFFFAOYSA-N
XLogP6.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 56.98
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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Related Compounds

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CID 44613979
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CID 136781562
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CID 110531145
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CID 6967825
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CID 110533529
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CID 136781696
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CID 110531259
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Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene?
The IUPAC name of 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene (CID 102408042) is 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene.
What is the SMILES notation for 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene?
The canonical SMILES for 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene is Clc1cccc(-c2nc3ccc4ccccc4c3c3c2CCCCC3)c1.
What is the InChIKey of 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene?
The InChIKey is KRKUQGPYRYAJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN/c25-18-9-6-8-17(15-18)24-21-12-3-1-2-11-20(21)23-19-10-5-4-7-16(19)13-14-22(23)26-24/h4-10,13-15H,1-3,11-12H2.
What are the key properties of 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene?
9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene has a molecular weight of 357.88 g/mol, XLogP of 6.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene is sourced from PubChem (CID 102408042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).