CID 58471911

C56H65IrN4O — CID 58471911

IUPAC—
SMILESCC(C)Cc1cc2c3c(c1)C(C)(C)c1c([c-]cc4c1oc1c(CC(C)C)cc(CC(C)C)cc14)N3[CH-]N2C.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C35H42N2O.C21H23N2.Ir/c1-20(2)12-23-15-25(14-22(5)6)33-27(16-23)26-10-11-29-31(34(26)38-33)35(7,8)28-17-24(13-21(3)4)18-30-32(28)37(29)19-36(30)9;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h10,15-22H,12-14H2,1-9H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyPARAXQLFRYSHNX-UHFFFAOYSA-N
MW1002.38 g/mol
LogP14.91
Rot. Bonds10

About CID 58471911

CID 58471911 (PubChem CID 58471911) has the molecular formula C56H65IrN4O and a molecular weight of 1002.38 g/mol.

Molecular Properties

Compound NameCID 58471911
PubChem CID58471911
Molecular FormulaC56H65IrN4O
Molecular Weight1002.38 g/mol
Exact Mass1002.48
IUPAC Name—
SMILESCC(C)Cc1cc2c3c(c1)C(C)(C)c1c([c-]cc4c1oc1c(CC(C)C)cc(CC(C)C)cc14)N3[CH-]N2C.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C35H42N2O.C21H23N2.Ir/c1-20(2)12-23-15-25(14-22(5)6)33-27(16-23)26-10-11-29-31(34(26)38-33)35(7,8)28-17-24(13-21(3)4)18-30-32(28)37(29)19-36(30)9;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h10,15-22H,12-14H2,1-9H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyPARAXQLFRYSHNX-UHFFFAOYSA-N
XLogP14.91
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.38
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58471911?
The IUPAC name of CID 58471911 (CID 58471911) is not available.
What is the SMILES notation for CID 58471911?
The canonical SMILES for CID 58471911 is CC(C)Cc1cc2c3c(c1)C(C)(C)c1c([c-]cc4c1oc1c(CC(C)C)cc(CC(C)C)cc14)N3[CH-]N2C.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of CID 58471911?
The InChIKey is PARAXQLFRYSHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O.C21H23N2.Ir/c1-20(2)12-23-15-25(14-22(5)6)33-27(16-23)26-10-11-29-31(34(26)38-33)35(7,8)28-17-24(13-21(3)4)18-30-32(28)37(29)19-36(30)9;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h10,15-22H,12-14H2,1-9H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 58471911?
CID 58471911 has a molecular weight of 1002.38 g/mol, XLogP of 14.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471911 is sourced from PubChem (CID 58471911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).