9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene

C26H18ClNO — CID 139216856

IUPAC9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
SMILESClc1ccccc1-c1nc2ccc3cc4ccccc4cc3c2c2c1COCC2
InChIInChI=1S/C26H18ClNO/c27-23-8-4-3-7-20(23)26-22-15-29-12-11-19(22)25-21-14-17-6-2-1-5-16(17)13-18(21)9-10-24(25)28-26/h1-10,13-14H,11-12,15H2
InChIKeyRWRCOYRGHVDKMJ-UHFFFAOYSA-N
MW395.89 g/mol
LogP6.93
Rot. Bonds1

About 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene

9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene (PubChem CID 139216856) has the molecular formula C26H18ClNO and a molecular weight of 395.89 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene.

Molecular Properties

Compound Name9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
PubChem CID139216856
Molecular FormulaC26H18ClNO
Molecular Weight395.89 g/mol
Exact Mass395.11
IUPAC Name9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
SMILESClc1ccccc1-c1nc2ccc3cc4ccccc4cc3c2c2c1COCC2
InChIInChI=1S/C26H18ClNO/c27-23-8-4-3-7-20(23)26-22-15-29-12-11-19(22)25-21-14-17-6-2-1-5-16(17)13-18(21)9-10-24(25)28-26/h1-10,13-14H,11-12,15H2
InChIKeyRWRCOYRGHVDKMJ-UHFFFAOYSA-N
XLogP6.93
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene with MolForge

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Related Compounds

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CID 139216860
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1-chlorohexacene
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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The IUPAC name of 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene (CID 139216856) is 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene.
What is the SMILES notation for 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The canonical SMILES for 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene is Clc1ccccc1-c1nc2ccc3cc4ccccc4cc3c2c2c1COCC2.
What is the InChIKey of 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The InChIKey is RWRCOYRGHVDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO/c27-23-8-4-3-7-20(23)26-22-15-29-12-11-19(22)25-21-14-17-6-2-1-5-16(17)13-18(21)9-10-24(25)28-26/h1-10,13-14H,11-12,15H2.
What are the key properties of 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene has a molecular weight of 395.89 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene is sourced from PubChem (CID 139216856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).