(1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene

C20H6Cl13NO2 — CID 99656392

IUPAC(1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
SMILESO=[N+]([O-])c1cc2c(cc1Cl)[C@@H]1[C@@H]([C@@H]3[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C20H6Cl13NO2/c21-5-1-3-4(2-6(5)34(35)36)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(3)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-2,7-10H/t7-,8-,9+,10+,15+,16+,17+,18+/m1/s1
InChIKeyKSAWMTRQDBHJKO-MXLIJDCISA-N
MW753.16 g/mol
LogP10.35
Rot. Bonds1

About (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene

(1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene (PubChem CID 99656392) has the molecular formula C20H6Cl13NO2 and a molecular weight of 753.16 g/mol. Its IUPAC name is (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene.

Molecular Properties

Compound Name(1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
PubChem CID99656392
Molecular FormulaC20H6Cl13NO2
Molecular Weight753.16 g/mol
Exact Mass746.63
IUPAC Name(1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
SMILESO=[N+]([O-])c1cc2c(cc1Cl)[C@@H]1[C@@H]([C@@H]3[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C20H6Cl13NO2/c21-5-1-3-4(2-6(5)34(35)36)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(3)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-2,7-10H/t7-,8-,9+,10+,15+,16+,17+,18+/m1/s1
InChIKeyKSAWMTRQDBHJKO-MXLIJDCISA-N
XLogP10.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.16
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The IUPAC name of (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene (CID 99656392) is (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene.
What is the SMILES notation for (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The canonical SMILES for (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene is O=[N+]([O-])c1cc2c(cc1Cl)[C@@H]1[C@@H]([C@@H]3[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The InChIKey is KSAWMTRQDBHJKO-MXLIJDCISA-N. The full InChI is InChI=1S/C20H6Cl13NO2/c21-5-1-3-4(2-6(5)34(35)36)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(3)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-2,7-10H/t7-,8-,9+,10+,15+,16+,17+,18+/m1/s1.
What are the key properties of (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
(1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene has a molecular weight of 753.16 g/mol, XLogP of 10.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene is sourced from PubChem (CID 99656392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).