5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene

C19H13Cl — CID 167442671

IUPAC5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene
SMILESCC1=Cc2cccc3cccc(c23)-c2ccc(Cl)cc21
InChIInChI=1S/C19H13Cl/c1-12-10-14-6-2-4-13-5-3-7-17(19(13)14)16-9-8-15(20)11-18(12)16/h2-11H,1H3
InChIKeyREZHVMBSBSRRLN-UHFFFAOYSA-N
MW276.77 g/mol
LogP6.03
Rot. Bonds

About 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene

5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene (PubChem CID 167442671) has the molecular formula C19H13Cl and a molecular weight of 276.77 g/mol. Its IUPAC name is 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene.

Molecular Properties

Compound Name5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene
PubChem CID167442671
Molecular FormulaC19H13Cl
Molecular Weight276.77 g/mol
Exact Mass276.07
IUPAC Name5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene
SMILESCC1=Cc2cccc3cccc(c23)-c2ccc(Cl)cc21
InChIInChI=1S/C19H13Cl/c1-12-10-14-6-2-4-13-5-3-7-17(19(13)14)16-9-8-15(20)11-18(12)16/h2-11H,1H3
InChIKeyREZHVMBSBSRRLN-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.77
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene?
The IUPAC name of 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene (CID 167442671) is 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene.
What is the SMILES notation for 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene?
The canonical SMILES for 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene is CC1=Cc2cccc3cccc(c23)-c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene?
The InChIKey is REZHVMBSBSRRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl/c1-12-10-14-6-2-4-13-5-3-7-17(19(13)14)16-9-8-15(20)11-18(12)16/h2-11H,1H3.
What are the key properties of 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene?
5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene has a molecular weight of 276.77 g/mol, XLogP of 6.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methyltetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,5,8,10,12,14(18),15-nonaene is sourced from PubChem (CID 167442671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).