CID 158315083

C153H118BCl3F6N9Ni6-7 — CID 158315083

IUPAC—
SMILESCC(C)(C)c1cc(-c2[c-]cccc2)nc(-c2[c-]cccc2)c1.Cc1c[c-]c(-c2cc(C(C)(C)C)cc(-c3[c-]cc(C(F)(F)F)cc3)n2)cc1.Cc1c[c-]c(-c2cc(C(C)(C)C)cc(-c3[c-]cc(C(F)(F)F)cc3)n2)cc1.Cl[Ni].Cl[Ni].Cl[Ni].[B](c1ccccc1)c1ccccc1.[Ni+3].[Ni+3].[Ni].[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.c1ccc2c(c1)[n-]c1ccccc12.c1ccc2c(c1)[n-]c1ccccc12
InChIInChI=1S/2C23H20F3N.C21H19N.2C17H11N.C16H11N2.C12H10B.2C12H8N.3ClH.6Ni/c2*1-15-5-7-16(8-6-15)20-13-19(22(2,3)4)14-21(27-20)17-9-11-18(12-10-17)23(24,25)26;1-21(2,3)18-14-19(16-10-6-4-7-11-16)22-20(15-18)17-12-8-5-9-13-17;2*1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;1-2-7-13(8-3-1)14-10-6-11-16(18-14)15-9-4-5-12-17-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;;;;;;;/h2*5-7,9,11-14H,1-4H3;4-10,12,14-15H,1-3H3;2*1-8,10,12-13H;1-7,9-12H;1-10H;2*1-8H;3*1H;;;;;;/q5*-2;-1;;2*-1;;;;;3*+1;2*+3/p-3
InChIKeyREXWAEDTBIUIDV-UHFFFAOYSA-K
MW2666.01 g/mol
LogP39.53
Rot. Bonds14

About CID 158315083

CID 158315083 (PubChem CID 158315083) has the molecular formula C153H118BCl3F6N9Ni6-7 and a molecular weight of 2666.01 g/mol.

Molecular Properties

Compound NameCID 158315083
PubChem CID158315083
Molecular FormulaC153H118BCl3F6N9Ni6-7
Molecular Weight2666.01 g/mol
Exact Mass2658.47
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2[c-]cccc2)nc(-c2[c-]cccc2)c1.Cc1c[c-]c(-c2cc(C(C)(C)C)cc(-c3[c-]cc(C(F)(F)F)cc3)n2)cc1.Cc1c[c-]c(-c2cc(C(C)(C)C)cc(-c3[c-]cc(C(F)(F)F)cc3)n2)cc1.Cl[Ni].Cl[Ni].Cl[Ni].[B](c1ccccc1)c1ccccc1.[Ni+3].[Ni+3].[Ni].[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.c1ccc2c(c1)[n-]c1ccccc12.c1ccc2c(c1)[n-]c1ccccc12
InChIInChI=1S/2C23H20F3N.C21H19N.2C17H11N.C16H11N2.C12H10B.2C12H8N.3ClH.6Ni/c2*1-15-5-7-16(8-6-15)20-13-19(22(2,3)4)14-21(27-20)17-9-11-18(12-10-17)23(24,25)26;1-21(2,3)18-14-19(16-10-6-4-7-11-16)22-20(15-18)17-12-8-5-9-13-17;2*1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;1-2-7-13(8-3-1)14-10-6-11-16(18-14)15-9-4-5-12-17-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;;;;;;;/h2*5-7,9,11-14H,1-4H3;4-10,12,14-15H,1-3H3;2*1-8,10,12-13H;1-7,9-12H;1-10H;2*1-8H;3*1H;;;;;;/q5*-2;-1;;2*-1;;;;;3*+1;2*+3/p-3
InChIKeyREXWAEDTBIUIDV-UHFFFAOYSA-K
XLogP39.53
TPSA118.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms178
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002666.01
LogP ≤ 539.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158315083?
The IUPAC name of CID 158315083 (CID 158315083) is not available.
What is the SMILES notation for CID 158315083?
The canonical SMILES for CID 158315083 is CC(C)(C)c1cc(-c2[c-]cccc2)nc(-c2[c-]cccc2)c1.Cc1c[c-]c(-c2cc(C(C)(C)C)cc(-c3[c-]cc(C(F)(F)F)cc3)n2)cc1.Cc1c[c-]c(-c2cc(C(C)(C)C)cc(-c3[c-]cc(C(F)(F)F)cc3)n2)cc1.Cl[Ni].Cl[Ni].Cl[Ni].[B](c1ccccc1)c1ccccc1.[Ni+3].[Ni+3].[Ni].[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1cccc(-c2ccccn2)n1.c1ccc2c(c1)[n-]c1ccccc12.c1ccc2c(c1)[n-]c1ccccc12.
What is the InChIKey of CID 158315083?
The InChIKey is REXWAEDTBIUIDV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C23H20F3N.C21H19N.2C17H11N.C16H11N2.C12H10B.2C12H8N.3ClH.6Ni/c2*1-15-5-7-16(8-6-15)20-13-19(22(2,3)4)14-21(27-20)17-9-11-18(12-10-17)23(24,25)26;1-21(2,3)18-14-19(16-10-6-4-7-11-16)22-20(15-18)17-12-8-5-9-13-17;2*1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;1-2-7-13(8-3-1)14-10-6-11-16(18-14)15-9-4-5-12-17-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;;;;;;;/h2*5-7,9,11-14H,1-4H3;4-10,12,14-15H,1-3H3;2*1-8,10,12-13H;1-7,9-12H;1-10H;2*1-8H;3*1H;;;;;;/q5*-2;-1;;2*-1;;;;;3*+1;2*+3/p-3.
What are the key properties of CID 158315083?
CID 158315083 has a molecular weight of 2666.01 g/mol, XLogP of 39.53, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158315083 is sourced from PubChem (CID 158315083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).