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

C20H6Cl12INO2 — CID 99656397

About (1S,2R,3R,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene (PubChem CID 99656397) has the molecular formula C20H6Cl12INO2 and a molecular weight of 844.61 g/mol. Its IUPAC name is (1S,2R,3R,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
• PubChem CID: 99656397
• Molecular Formula: C20H6Cl12INO2
• Molecular Weight: 844.61 g/mol
• Exact Mass: 838.57
• IUPAC Name: (1S,2R,3R,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
• SMILES: O=[N+]([O-])c1cc2c(cc1I)[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
• InChI: InChI=1S/C20H6Cl12INO2/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)3-1-5(33)6(34(35)36)2-4(3)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-2,7-10H/t7-,8+,9-,10-,15-,16-,17-,18-/m0/s1
• InChIKey: LWWGOSNUXCTQNH-YCYQBQBNSA-N
• XLogP: 10.30
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.61
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene (CID 99656397) is (1S,2R,3R,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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(cc1I)[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,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?

The InChIKey is LWWGOSNUXCTQNH-YCYQBQBNSA-N. The full InChI is InChI=1S/C20H6Cl12INO2/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)3-1-5(33)6(34(35)36)2-4(3)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-2,7-10H/t7-,8+,9-,10-,15-,16-,17-,18-/m0/s1.

What are the key properties of (1S,2R,3R,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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 844.61 g/mol, XLogP of 10.30, 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,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-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 99656397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).