CID 156657486

C57H55GeIrN3S-2 — CID 156657486

IUPAC—
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc4ccc5ccccc5c4cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C39H31N2S.C18H24GeN.Ir/c1-23(2)27-13-9-14-28(24(3)4)37(27)41-35-18-8-7-17-34(35)40-39(41)31-16-10-15-30-33-22-32-26(21-36(33)42-38(30)31)20-19-25-11-5-6-12-29(25)32;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h5-15,17-24H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyXBGVZJJPMZGFEM-UHFFFAOYSA-N
MW1078.98 g/mol
LogP15.70
Rot. Bonds8

About CID 156657486

CID 156657486 (PubChem CID 156657486) has the molecular formula C57H55GeIrN3S-2 and a molecular weight of 1078.98 g/mol.

Molecular Properties

Compound NameCID 156657486
PubChem CID156657486
Molecular FormulaC57H55GeIrN3S-2
Molecular Weight1078.98 g/mol
Exact Mass1080.30
IUPAC Name—
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc4ccc5ccccc5c4cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C39H31N2S.C18H24GeN.Ir/c1-23(2)27-13-9-14-28(24(3)4)37(27)41-35-18-8-7-17-34(35)40-39(41)31-16-10-15-30-33-22-32-26(21-36(33)42-38(30)31)20-19-25-11-5-6-12-29(25)32;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h5-15,17-24H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyXBGVZJJPMZGFEM-UHFFFAOYSA-N
XLogP15.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.98
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 162776935
8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156671354
2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784462
iridium;2-phenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156669944
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)benzimidazole;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 167356357
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156668232
6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156668337
iridium;3-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 166499378
9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156659399
2-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156671658
2-tert-butyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-1,3-benzoxazol-6-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 162453206
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658506

Frequently Asked Questions

What is the IUPAC name of CID 156657486?
The IUPAC name of CID 156657486 (CID 156657486) is not available.
What is the SMILES notation for CID 156657486?
The canonical SMILES for CID 156657486 is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc4ccc5ccccc5c4cc23)nc2ccccc21.[Ir].
What is the InChIKey of CID 156657486?
The InChIKey is XBGVZJJPMZGFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N2S.C18H24GeN.Ir/c1-23(2)27-13-9-14-28(24(3)4)37(27)41-35-18-8-7-17-34(35)40-39(41)31-16-10-15-30-33-22-32-26(21-36(33)42-38(30)31)20-19-25-11-5-6-12-29(25)32;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h5-15,17-24H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of CID 156657486?
CID 156657486 has a molecular weight of 1078.98 g/mol, XLogP of 15.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156657486 is sourced from PubChem (CID 156657486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).