CID 169291878

C41H36GeIrN2S2-2 — CID 169291878

IUPAC—
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]c3sc4ccccc4c3c3c2sc2ccccc23)cc1C(C)C.[Ir]
InChIInChI=1S/C27H20NS2.C14H16GeN.Ir/c1-15(2)19-12-21(28-14-16(19)3)20-13-24-25(17-8-4-6-10-22(17)29-24)26-18-9-5-7-11-23(18)30-27(20)26;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-12,14-15H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyJDBNHUWUDZEQGT-UHFFFAOYSA-N
MW885.71 g/mol
LogP11.81
Rot. Bonds4

About CID 169291878

CID 169291878 (PubChem CID 169291878) has the molecular formula C41H36GeIrN2S2-2 and a molecular weight of 885.71 g/mol.

Molecular Properties

Compound NameCID 169291878
PubChem CID169291878
Molecular FormulaC41H36GeIrN2S2-2
Molecular Weight885.71 g/mol
Exact Mass887.12
IUPAC Name—
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]c3sc4ccccc4c3c3c2sc2ccccc23)cc1C(C)C.[Ir]
InChIInChI=1S/C27H20NS2.C14H16GeN.Ir/c1-15(2)19-12-21(28-14-16(19)3)20-13-24-25(17-8-4-6-10-22(17)29-24)26-18-9-5-7-11-23(18)30-27(20)26;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-12,14-15H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyJDBNHUWUDZEQGT-UHFFFAOYSA-N
XLogP11.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.71
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 169291829
CID 169291829
4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 164712996
iridium;4-phenyl-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166578543
CID 169291881
CID 169291881
4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575536
3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 170531528
4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730757
2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 164712576
2-(6-fluoro-8-phenyl-3H-dibenzothiophen-3-id-2-yl)-5-methyl-4-propan-2-ylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166578731
iridium;4-methyl-5-phenyl-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575203
iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578309
4-(2-deuteriopropan-2-yl)-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 165170595

Frequently Asked Questions

What is the IUPAC name of CID 169291878?
The IUPAC name of CID 169291878 (CID 169291878) is not available.
What is the SMILES notation for CID 169291878?
The canonical SMILES for CID 169291878 is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]c3sc4ccccc4c3c3c2sc2ccccc23)cc1C(C)C.[Ir].
What is the InChIKey of CID 169291878?
The InChIKey is JDBNHUWUDZEQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NS2.C14H16GeN.Ir/c1-15(2)19-12-21(28-14-16(19)3)20-13-24-25(17-8-4-6-10-22(17)29-24)26-18-9-5-7-11-23(18)30-27(20)26;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-12,14-15H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 169291878?
CID 169291878 has a molecular weight of 885.71 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169291878 is sourced from PubChem (CID 169291878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).