CID 169291881

C46H38IrN2S2Si-2 — CID 169291881

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]c3sc4ccccc4c3c3c2sc2cc(-c4ccccc4)ccc23)c1.[Ir]
InChIInChI=1S/C32H22NS2.C14H16NSi.Ir/c1-19(2)21-14-15-33-26(16-21)25-18-29-30(23-10-6-7-11-27(23)34-29)31-24-13-12-22(17-28(24)35-32(25)31)20-8-4-3-5-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-17,19H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i19D;;
InChIKeySAQGRQYUNUMPFU-XYBMBZJXSA-N
MW904.27 g/mol
LogP13.17
Rot. Bonds5

About CID 169291881

CID 169291881 (PubChem CID 169291881) has the molecular formula C46H38IrN2S2Si-2 and a molecular weight of 904.27 g/mol.

Molecular Properties

Compound NameCID 169291881
PubChem CID169291881
Molecular FormulaC46H38IrN2S2Si-2
Molecular Weight904.27 g/mol
Exact Mass904.19
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]c3sc4ccccc4c3c3c2sc2cc(-c4ccccc4)ccc23)c1.[Ir]
InChIInChI=1S/C32H22NS2.C14H16NSi.Ir/c1-19(2)21-14-15-33-26(16-21)25-18-29-30(23-10-6-7-11-27(23)34-29)31-24-13-12-22(17-28(24)35-32(25)31)20-8-4-3-5-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-17,19H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i19D;;
InChIKeySAQGRQYUNUMPFU-XYBMBZJXSA-N
XLogP13.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.27
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 169291881 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576827
CID 169291829
CID 169291829
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410
[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577315
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575790
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 165171094
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039044
CID 165170877
CID 165170877
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171435956
CID 165171404
CID 165171404
4-tert-butyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576059
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577806

Frequently Asked Questions

What is the IUPAC name of CID 169291881?
The IUPAC name of CID 169291881 (CID 169291881) is not available.
What is the SMILES notation for CID 169291881?
The canonical SMILES for CID 169291881 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]c3sc4ccccc4c3c3c2sc2cc(-c4ccccc4)ccc23)c1.[Ir].
What is the InChIKey of CID 169291881?
The InChIKey is SAQGRQYUNUMPFU-XYBMBZJXSA-N. The full InChI is InChI=1S/C32H22NS2.C14H16NSi.Ir/c1-19(2)21-14-15-33-26(16-21)25-18-29-30(23-10-6-7-11-27(23)34-29)31-24-13-12-22(17-28(24)35-32(25)31)20-8-4-3-5-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-17,19H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i19D;;.
What are the key properties of CID 169291881?
CID 169291881 has a molecular weight of 904.27 g/mol, XLogP of 13.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169291881 is sourced from PubChem (CID 169291881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).