CID 157267941

C110H68Ir4N4O14P4-4 — CID 157267941

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir].[Ir].[Ir].[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2.[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2
InChIInChI=1S/2C25H13NO3P.2C25H13NO2P.2C5H8O2.4Ir/c2*27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;2*1-3-9-21-18(7-1)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24-25(20)29(21)22-10-4-2-8-19(22)28-24;2*1-4(6)3-5(2)7;;;;/h2*1-13H;2*1-13H;2*3,6H,1-2H3;;;;/q4*-1;;;;;;
InChIKeyNELQXMYXINNRKW-UHFFFAOYSA-N
MW2562.53 g/mol
LogP22.46
Rot. Bonds2

About CID 157267941

CID 157267941 (PubChem CID 157267941) has the molecular formula C110H68Ir4N4O14P4-4 and a molecular weight of 2562.53 g/mol.

Molecular Properties

Compound NameCID 157267941
PubChem CID157267941
Molecular FormulaC110H68Ir4N4O14P4-4
Molecular Weight2562.53 g/mol
Exact Mass2564.22
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir].[Ir].[Ir].[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2.[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2
InChIInChI=1S/2C25H13NO3P.2C25H13NO2P.2C5H8O2.4Ir/c2*27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;2*1-3-9-21-18(7-1)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24-25(20)29(21)22-10-4-2-8-19(22)28-24;2*1-4(6)3-5(2)7;;;;/h2*1-13H;2*1-13H;2*3,6H,1-2H3;;;;/q4*-1;;;;;;
InChIKeyNELQXMYXINNRKW-UHFFFAOYSA-N
XLogP22.46
TPSA234.14 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002562.53
LogP ≤ 522.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157267941?
The IUPAC name of CID 157267941 (CID 157267941) is not available.
What is the SMILES notation for CID 157267941?
The canonical SMILES for CID 157267941 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir].[Ir].[Ir].[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2.[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2.
What is the InChIKey of CID 157267941?
The InChIKey is NELQXMYXINNRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H13NO3P.2C25H13NO2P.2C5H8O2.4Ir/c2*27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;2*1-3-9-21-18(7-1)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24-25(20)29(21)22-10-4-2-8-19(22)28-24;2*1-4(6)3-5(2)7;;;;/h2*1-13H;2*1-13H;2*3,6H,1-2H3;;;;/q4*-1;;;;;;.
What are the key properties of CID 157267941?
CID 157267941 has a molecular weight of 2562.53 g/mol, XLogP of 22.46, 2 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157267941 is sourced from PubChem (CID 157267941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).