19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene

C23H13ClF2 — CID 167713764

IUPAC19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene
SMILESCc1cccc2ccc3c(F)c(F)c4ccc5cc(Cl)ccc5c4c3c12
InChIInChI=1S/C23H13ClF2/c1-12-3-2-4-13-5-8-18-21(19(12)13)20-16-10-7-15(24)11-14(16)6-9-17(20)22(25)23(18)26/h2-11H,1H3
InChIKeyFNCSVAWHJWYGJK-UHFFFAOYSA-N
MW362.81 g/mol
LogP7.54
Rot. Bonds

About 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene

19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene (PubChem CID 167713764) has the molecular formula C23H13ClF2 and a molecular weight of 362.81 g/mol. Its IUPAC name is 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene
PubChem CID167713764
Molecular FormulaC23H13ClF2
Molecular Weight362.81 g/mol
Exact Mass362.07
IUPAC Name19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene
SMILESCc1cccc2ccc3c(F)c(F)c4ccc5cc(Cl)ccc5c4c3c12
InChIInChI=1S/C23H13ClF2/c1-12-3-2-4-13-5-8-18-21(19(12)13)20-16-10-7-15(24)11-14(16)6-9-17(20)22(25)23(18)26/h2-11H,1H3
InChIKeyFNCSVAWHJWYGJK-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.81
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene?
The IUPAC name of 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene (CID 167713764) is 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene.
What is the SMILES notation for 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene?
The canonical SMILES for 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene is Cc1cccc2ccc3c(F)c(F)c4ccc5cc(Cl)ccc5c4c3c12.
What is the InChIKey of 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene?
The InChIKey is FNCSVAWHJWYGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF2/c1-12-3-2-4-13-5-8-18-21(19(12)13)20-16-10-7-15(24)11-14(16)6-9-17(20)22(25)23(18)26/h2-11H,1H3.
What are the key properties of 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene?
19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene has a molecular weight of 362.81 g/mol, XLogP of 7.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-12,13-difluoro-4-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 167713764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).