(1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

About (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

(1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene (PubChem CID 139074910) has the molecular formula C36H24Cl24 and a molecular weight of 1307.46 g/mol. Its IUPAC name is (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene.

Molecular Properties

Compound Name	(1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
PubChem CID	139074910
Molecular Formula	C36H24Cl24
Molecular Weight	1307.46 g/mol
Exact Mass	1295.44
IUPAC Name	(1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
SMILES	ClC1=C(Cl)[C@]2(Cl)[C@@H]3CC[C@@H]4[C@H](CC[C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C1(Cl)Cl.ClC1=C(Cl)[C@]2(Cl)[C@@H]3CC[C@@H]4[C@H](CC[C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C1(Cl)Cl
InChI	InChI=1S/2C18H12Cl12/c219-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h25-8H,1-4H2/t2*5-,6-,7+,8+,13-,14-,15+,16+
InChIKey	WEUKWODDYNDYLZ-QQBZZRLVSA-N
XLogP	19.43
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.46
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene?

The IUPAC name of (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene (CID 139074910) is (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene.

What is the SMILES notation for (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene?

The canonical SMILES for (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene is ClC1=C(Cl)[C@]2(Cl)[C@@H]3CC[C@@H]4[C@H](CC[C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C1(Cl)Cl.ClC1=C(Cl)[C@]2(Cl)[C@@H]3CC[C@@H]4[C@H](CC[C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C1(Cl)Cl.

What is the InChIKey of (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene?

The InChIKey is WEUKWODDYNDYLZ-QQBZZRLVSA-N. The full InChI is InChI=1S/2C18H12Cl12/c2*19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h2*5-8H,1-4H2/t2*5-,6-,7+,8+,13-,14-,15+,16+.

What are the key properties of (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene?

(1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene has a molecular weight of 1307.46 g/mol, XLogP of 19.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene is sourced from PubChem (CID 139074910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).