CID 156655615

C37H25BIrN3- — CID 156655615

IUPAC—
SMILESCN1c2[c-]c(-c3ccc4ccccc4n3)cc3c2B(c2cc4ccccc4cc21)c1cc2ccccc2cc1N3C.[Ir]
InChIInChI=1S/C37H25BN3.Ir/c1-40-33-19-26-12-5-3-10-24(26)17-29(33)38-30-18-25-11-4-6-13-27(25)20-34(30)41(2)36-22-28(21-35(40)37(36)38)32-16-15-23-9-7-8-14-31(23)39-32;/h3-21H,1-2H3;/q-1;
InChIKeyOSIILDUUFYNJHW-UHFFFAOYSA-N
MW714.66 g/mol
LogP6.68
Rot. Bonds1

About CID 156655615

CID 156655615 (PubChem CID 156655615) has the molecular formula C37H25BIrN3- and a molecular weight of 714.66 g/mol.

Molecular Properties

Compound NameCID 156655615
PubChem CID156655615
Molecular FormulaC37H25BIrN3-
Molecular Weight714.66 g/mol
Exact Mass715.18
IUPAC Name—
SMILESCN1c2[c-]c(-c3ccc4ccccc4n3)cc3c2B(c2cc4ccccc4cc21)c1cc2ccccc2cc1N3C.[Ir]
InChIInChI=1S/C37H25BN3.Ir/c1-40-33-19-26-12-5-3-10-24(26)17-29(33)38-30-18-25-11-4-6-13-27(25)20-34(30)41(2)36-22-28(21-35(40)37(36)38)32-16-15-23-9-7-8-14-31(23)39-32;/h3-21H,1-2H3;/q-1;
InChIKeyOSIILDUUFYNJHW-UHFFFAOYSA-N
XLogP6.68
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.66
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
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CID 156655630
CID 156655630
iridium;2-(3-isocyanobenzene-6-id-1-yl)quinoline
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CID 156655612
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12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
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iridium;tris(2-phenylquinoline)
CID 122129463
butan-2-ol;iridium;2-phenylquinoline
CID 155610243
12,18-diphenyl-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169072963

Frequently Asked Questions

What is the IUPAC name of CID 156655615?
The IUPAC name of CID 156655615 (CID 156655615) is not available.
What is the SMILES notation for CID 156655615?
The canonical SMILES for CID 156655615 is CN1c2[c-]c(-c3ccc4ccccc4n3)cc3c2B(c2cc4ccccc4cc21)c1cc2ccccc2cc1N3C.[Ir].
What is the InChIKey of CID 156655615?
The InChIKey is OSIILDUUFYNJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BN3.Ir/c1-40-33-19-26-12-5-3-10-24(26)17-29(33)38-30-18-25-11-4-6-13-27(25)20-34(30)41(2)36-22-28(21-35(40)37(36)38)32-16-15-23-9-7-8-14-31(23)39-32;/h3-21H,1-2H3;/q-1;.
What are the key properties of CID 156655615?
CID 156655615 has a molecular weight of 714.66 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655615 is sourced from PubChem (CID 156655615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).