CID 158250708

C102H99BBrIr2N13S-3 — CID 158250708

IUPAC—
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[B]=NS.[Ir].[Ir]
InChIInChI=1S/C34H32BrN4.2C34H33N4.BHNS.2Ir/c1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;1-2-3;;/h7,9-21H,1-6H3;2*7-10,12-22H,1-6H3;3H;;/q3*-1;;;
InChIKeyJFZGWEOTTMYZBO-UHFFFAOYSA-N
MW2014.22 g/mol
LogP25.93
Rot. Bonds12

About CID 158250708

CID 158250708 (PubChem CID 158250708) has the molecular formula C102H99BBrIr2N13S-3 and a molecular weight of 2014.22 g/mol.

Molecular Properties

Compound NameCID 158250708
PubChem CID158250708
Molecular FormulaC102H99BBrIr2N13S-3
Molecular Weight2014.22 g/mol
Exact Mass2013.64
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[B]=NS.[Ir].[Ir]
InChIInChI=1S/C34H32BrN4.2C34H33N4.BHNS.2Ir/c1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;1-2-3;;/h7,9-21H,1-6H3;2*7-10,12-22H,1-6H3;3H;;/q3*-1;;;
InChIKeyJFZGWEOTTMYZBO-UHFFFAOYSA-N
XLogP25.93
TPSA167.04 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002014.22
LogP ≤ 525.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58261681
2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156336
4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58280757
2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)
CID 59156291
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)
CID 158055297
2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium
CID 153452535
2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium
CID 140826575
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 67334150

Frequently Asked Questions

What is the IUPAC name of CID 158250708?
The IUPAC name of CID 158250708 (CID 158250708) is not available.
What is the SMILES notation for CID 158250708?
The canonical SMILES for CID 158250708 is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[B]=NS.[Ir].[Ir].
What is the InChIKey of CID 158250708?
The InChIKey is JFZGWEOTTMYZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrN4.2C34H33N4.BHNS.2Ir/c1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;1-2-3;;/h7,9-21H,1-6H3;2*7-10,12-22H,1-6H3;3H;;/q3*-1;;;.
What are the key properties of CID 158250708?
CID 158250708 has a molecular weight of 2014.22 g/mol, XLogP of 25.93, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158250708 is sourced from PubChem (CID 158250708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).