CID 159558057

C88H69Ir2N4O2-3 — CID 159558057

IUPAC—
SMILESCC1(C)c2cc(-c3ccccn3)[c-]cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3ccccn3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CO.CO.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H23N.C32H22N.2C11H8N.2CH4O.2Ir/c2*1-32(2)29-17-20(31-13-7-8-16-33-31)14-15-25(29)28-18-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27(26)19-30(28)32;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2;;/h3-19H,1-2H3;3-13,15-19H,1-2H3;2*1-6,8-9H;2*2H,1H3;;/q;3*-1;;;;
InChIKeyCNVMQQFNEACCIC-UHFFFAOYSA-N
MW1598.98 g/mol
LogP21.14
Rot. Bonds4

About CID 159558057

CID 159558057 (PubChem CID 159558057) has the molecular formula C88H69Ir2N4O2-3 and a molecular weight of 1598.98 g/mol.

Molecular Properties

Compound NameCID 159558057
PubChem CID159558057
Molecular FormulaC88H69Ir2N4O2-3
Molecular Weight1598.98 g/mol
Exact Mass1599.47
IUPAC Name—
SMILESCC1(C)c2cc(-c3ccccn3)[c-]cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3ccccn3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CO.CO.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H23N.C32H22N.2C11H8N.2CH4O.2Ir/c2*1-32(2)29-17-20(31-13-7-8-16-33-31)14-15-25(29)28-18-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27(26)19-30(28)32;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2;;/h3-19H,1-2H3;3-13,15-19H,1-2H3;2*1-6,8-9H;2*2H,1H3;;/q;3*-1;;;;
InChIKeyCNVMQQFNEACCIC-UHFFFAOYSA-N
XLogP21.14
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.98
LogP ≤ 521.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
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CID 161076700
CID 161076700
4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium
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1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
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Frequently Asked Questions

What is the IUPAC name of CID 159558057?
The IUPAC name of CID 159558057 (CID 159558057) is not available.
What is the SMILES notation for CID 159558057?
The canonical SMILES for CID 159558057 is CC1(C)c2cc(-c3ccccn3)[c-]cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3ccccn3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CO.CO.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 159558057?
The InChIKey is CNVMQQFNEACCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N.C32H22N.2C11H8N.2CH4O.2Ir/c2*1-32(2)29-17-20(31-13-7-8-16-33-31)14-15-25(29)28-18-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27(26)19-30(28)32;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2;;/h3-19H,1-2H3;3-13,15-19H,1-2H3;2*1-6,8-9H;2*2H,1H3;;/q;3*-1;;;;.
What are the key properties of CID 159558057?
CID 159558057 has a molecular weight of 1598.98 g/mol, XLogP of 21.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159558057 is sourced from PubChem (CID 159558057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).