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

C20H7BrCl11NO2 — CID 99948180

IUPAC(1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
SMILESO=[N+]([O-])c1cc2c(cc1Br)[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@H]1C2(Cl)Cl
InChIInChI=1S/C20H7BrCl11NO2/c21-5-1-3-4(2-6(5)33(34)35)8-11(18(28)15(25)14(24)17(8,27)20(18,31)32)9-7(3)10-12(22)13(23)16(9,26)19(10,29)30/h1-2,7-11H/t7-,8+,9-,10-,11-,16-,17+,18+/m0/s1
InChIKeyACWWEAABJHNJCH-QUSKVMLBSA-N
MW763.17 g/mol
LogP10.10
Rot. Bonds1

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

(1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene (PubChem CID 99948180) has the molecular formula C20H7BrCl11NO2 and a molecular weight of 763.17 g/mol. Its IUPAC name is (1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene.

Molecular Properties

Compound Name(1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
PubChem CID99948180
Molecular FormulaC20H7BrCl11NO2
Molecular Weight763.17 g/mol
Exact Mass756.62
IUPAC Name(1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
SMILESO=[N+]([O-])c1cc2c(cc1Br)[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@H]1C2(Cl)Cl
InChIInChI=1S/C20H7BrCl11NO2/c21-5-1-3-4(2-6(5)33(34)35)8-11(18(28)15(25)14(24)17(8,27)20(18,31)32)9-7(3)10-12(22)13(23)16(9,26)19(10,29)30/h1-2,7-11H/t7-,8+,9-,10-,11-,16-,17+,18+/m0/s1
InChIKeyACWWEAABJHNJCH-QUSKVMLBSA-N
XLogP10.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.17
LogP ≤ 510.10
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,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-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,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The IUPAC name of (1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene (CID 99948180) is (1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-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,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The canonical SMILES for (1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene is O=[N+]([O-])c1cc2c(cc1Br)[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@H]1C2(Cl)Cl.
What is the InChIKey of (1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The InChIKey is ACWWEAABJHNJCH-QUSKVMLBSA-N. The full InChI is InChI=1S/C20H7BrCl11NO2/c21-5-1-3-4(2-6(5)33(34)35)8-11(18(28)15(25)14(24)17(8,27)20(18,31)32)9-7(3)10-12(22)13(23)16(9,26)19(10,29)30/h1-2,7-11H/t7-,8+,9-,10-,11-,16-,17+,18+/m0/s1.
What are the key properties of (1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
(1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene has a molecular weight of 763.17 g/mol, XLogP of 10.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,7R,8S,15S,16S)-12-bromo-1,4,5,6,7,17,18,19,19,20,20-undecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene is sourced from PubChem (CID 99948180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).