copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide

C43H46BCuN2+ — CID 167354112

IUPACcopper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide
SMILESCC(C)c1cccc(C(C)C)c1B1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)c2ccccc21.[Cu+2].c1ccc2c(c1)[n-]c1ccccc12
InChIInChI=1S/C31H38BN.C12H8N.Cu/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h9-18,20-23H,1-8H3;1-8H;/q;-1;+2
InChIKeyKQGJVQNZHRYNPI-UHFFFAOYSA-N
MW665.21 g/mol
LogP10.07
Rot. Bonds6

About copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide

copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide (PubChem CID 167354112) has the molecular formula C43H46BCuN2+ and a molecular weight of 665.21 g/mol. Its IUPAC name is copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide.

Molecular Properties

Compound Namecopper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide
PubChem CID167354112
Molecular FormulaC43H46BCuN2+
Molecular Weight665.21 g/mol
Exact Mass664.30
IUPAC Namecopper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide
SMILESCC(C)c1cccc(C(C)C)c1B1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)c2ccccc21.[Cu+2].c1ccc2c(c1)[n-]c1ccccc12
InChIInChI=1S/C31H38BN.C12H8N.Cu/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h9-18,20-23H,1-8H3;1-8H;/q;-1;+2
InChIKeyKQGJVQNZHRYNPI-UHFFFAOYSA-N
XLogP10.07
TPSA17.11 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.21
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 167354059
CID 167354059
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CID 155762677
23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold
CID 162771598
CID 163486206
CID 163486206
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
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CID 160778548
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CID 18981698
butane;1-propan-2-ylnaphthalene
CID 157253186
3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold
CID 171723141
1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride
CID 90072599
1-propan-2-ylphenanthrene
CID 12628671
1,8-di(propan-2-yl)-9H-carbazole
CID 174295528

Frequently Asked Questions

What is the IUPAC name of copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide?
The IUPAC name of copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide (CID 167354112) is copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide.
What is the SMILES notation for copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide?
The canonical SMILES for copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide is CC(C)c1cccc(C(C)C)c1B1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)c2ccccc21.[Cu+2].c1ccc2c(c1)[n-]c1ccccc12.
What is the InChIKey of copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide?
The InChIKey is KQGJVQNZHRYNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BN.C12H8N.Cu/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h9-18,20-23H,1-8H3;1-8H;/q;-1;+2.
What are the key properties of copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide?
copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide has a molecular weight of 665.21 g/mol, XLogP of 10.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide is sourced from PubChem (CID 167354112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).