CID 177303212

C66H53IrN3OS-2 — CID 177303212

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2cc3ccccc3s2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C51H37N2OS.C15H16N.Ir/c1-29(2)40-25-35(47-27-34-14-7-10-19-46(34)55-47)26-41(30(3)4)48(40)53-49-37-16-9-6-13-32(37)22-23-44(49)52-51(53)39-18-11-17-38-43-24-33-21-20-31-12-5-8-15-36(31)42(33)28-45(43)54-50(38)39;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-17,19-30H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyWHRZMEIGYIJTCK-UHFFFAOYSA-N
MW1128.45 g/mol
LogP18.82
Rot. Bonds6

About CID 177303212

CID 177303212 (PubChem CID 177303212) has the molecular formula C66H53IrN3OS-2 and a molecular weight of 1128.45 g/mol.

Molecular Properties

Compound NameCID 177303212
PubChem CID177303212
Molecular FormulaC66H53IrN3OS-2
Molecular Weight1128.45 g/mol
Exact Mass1128.35
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2cc3ccccc3s2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C51H37N2OS.C15H16N.Ir/c1-29(2)40-25-35(47-27-34-14-7-10-19-46(34)55-47)26-41(30(3)4)48(40)53-49-37-16-9-6-13-32(37)22-23-44(49)52-51(53)39-18-11-17-38-43-24-33-21-20-31-12-5-8-15-36(31)42(33)28-45(43)54-50(38)39;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-17,19-30H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyWHRZMEIGYIJTCK-UHFFFAOYSA-N
XLogP18.82
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.45
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658298
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 156658655
1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658793
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 156659082
1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156660200
CID 157388239
CID 157388239
CID 157442309
CID 157442309
1-(2,6-diphenylphenyl)-2-[5-(4-fluorophenyl)-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl]benzimidazole;1-(2,4-diphenylphenyl)-2-[7-(2-fluorophenyl)-1-phenyl-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;tris(iridium);tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157463071
CID 157652393
CID 157652393
CID 159393370
CID 159393370
6-Dibenzothiophen-2-yl-3-isocyano-1,9-diphenylcarbazole;3,9-di(dibenzofuran-2-yl)-6-isocyanocarbazole;3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
CID 160492128
12-Dibenzothiophen-4-yl-23-thia-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-18-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 161901264

Frequently Asked Questions

What is the IUPAC name of CID 177303212?
The IUPAC name of CID 177303212 (CID 177303212) is not available.
What is the SMILES notation for CID 177303212?
The canonical SMILES for CID 177303212 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2cc3ccccc3s2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccccc3c21.[Ir].
What is the InChIKey of CID 177303212?
The InChIKey is WHRZMEIGYIJTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N2OS.C15H16N.Ir/c1-29(2)40-25-35(47-27-34-14-7-10-19-46(34)55-47)26-41(30(3)4)48(40)53-49-37-16-9-6-13-32(37)22-23-44(49)52-51(53)39-18-11-17-38-43-24-33-21-20-31-12-5-8-15-36(31)42(33)28-45(43)54-50(38)39;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-17,19-30H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 177303212?
CID 177303212 has a molecular weight of 1128.45 g/mol, XLogP of 18.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303212 is sourced from PubChem (CID 177303212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).