CID 162273789

C132H118Al2Ir3N8O7P-3 — CID 162273789

IUPAC—
SMILESCC(O)=CC(C)O.CC(O)=CC(C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[Ir].[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C18H16N.C17H14N.C12H10N.C12H10O.C10H9NO.C9H7NO.2C5H10O2.2Al.3Ir.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-4(6)3-5(2)7;;;;;;1-2;/h1-32H;4-10H,1-3H3;3-10H,1-2H3;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;2*3-4,6-7H,1-2H3;;;;;;1-2H;/q;3*-1;;;;;;+1;+2;;;;;/p-3/i/hD
InChIKeyIEYJIDFYIXNCKT-DYCDLGHISA-K
MW2591.04 g/mol
LogP33.58
Rot. Bonds18

About CID 162273789

CID 162273789 (PubChem CID 162273789) has the molecular formula C132H118Al2Ir3N8O7P-3 and a molecular weight of 2591.04 g/mol.

Molecular Properties

Compound NameCID 162273789
PubChem CID162273789
Molecular FormulaC132H118Al2Ir3N8O7P-3
Molecular Weight2591.04 g/mol
Exact Mass2591.75
IUPAC Name—
SMILESCC(O)=CC(C)O.CC(O)=CC(C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[Ir].[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C18H16N.C17H14N.C12H10N.C12H10O.C10H9NO.C9H7NO.2C5H10O2.2Al.3Ir.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-4(6)3-5(2)7;;;;;;1-2;/h1-32H;4-10H,1-3H3;3-10H,1-2H3;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;2*3-4,6-7H,1-2H3;;;;;;1-2H;/q;3*-1;;;;;;+1;+2;;;;;/p-3/i/hD
InChIKeyIEYJIDFYIXNCKT-DYCDLGHISA-K
XLogP33.58
TPSA203.39 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002591.04
LogP ≤ 533.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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deuterioiminophosphane;iridium;1-methyl-2-phenylbenzene-3-ide;molecular hydrogen;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;2-[3-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
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Frequently Asked Questions

What is the IUPAC name of CID 162273789?
The IUPAC name of CID 162273789 (CID 162273789) is not available.
What is the SMILES notation for CID 162273789?
The canonical SMILES for CID 162273789 is CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[Ir].[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 162273789?
The InChIKey is IEYJIDFYIXNCKT-DYCDLGHISA-K. The full InChI is InChI=1S/C44H32N2.C18H16N.C17H14N.C12H10N.C12H10O.C10H9NO.C9H7NO.2C5H10O2.2Al.3Ir.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-4(6)3-5(2)7;;;;;;1-2;/h1-32H;4-10H,1-3H3;3-10H,1-2H3;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;2*3-4,6-7H,1-2H3;;;;;;1-2H;/q;3*-1;;;;;;+1;+2;;;;;/p-3/i/hD.
What are the key properties of CID 162273789?
CID 162273789 has a molecular weight of 2591.04 g/mol, XLogP of 33.58, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162273789 is sourced from PubChem (CID 162273789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).