CID 158044274

C156H132AlIr2N10O3PS2-3 — CID 158044274

IUPAC—
SMILESCC(C)c1ccc2c(-c3[c-]cc4c(c3)C(C)(C)c3ccccc3-4)nccc2c1.CCC(CC)C(=O)C=C(O)C(CC)CC.[2H]S.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)nccc3c2c1
InChIInChI=1S/C44H32N2.C35H21N3S.C27H24N.C17H12N.C13H24O2.C11H8N.C9H7NO.Al.2Ir.H2NP.H2S.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;1-5-13-29-23(9-1)24-10-2-6-14-30(24)37(29)22-17-18-33-28(21-22)27-19-20-36-35(34(27)39-33)38-31-15-7-3-11-25(31)26-12-4-8-16-32(26)38;1-17(2)18-9-11-21-19(15-18)13-14-28-26(21)20-10-12-23-22-7-5-6-8-24(22)27(3,4)25(23)16-20;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2;;/h1-32H;1-21H;5-9,11-17H,1-4H3;1-9,11-13H;9-11,14H,5-8H2,1-4H3;1-6,8-9H;1-6,11H;;;;1-2H;1H2;/q;;2*-1;;-1;;+1;;;;;/p-1/i/hD2
InChIKeyKRSYPADOXGGQQH-ZSJDYOACSA-M
MW2703.38 g/mol
LogP42.44
Rot. Bonds22

About CID 158044274

CID 158044274 (PubChem CID 158044274) has the molecular formula C156H132AlIr2N10O3PS2-3 and a molecular weight of 2703.38 g/mol.

Molecular Properties

Compound NameCID 158044274
PubChem CID158044274
Molecular FormulaC156H132AlIr2N10O3PS2-3
Molecular Weight2703.38 g/mol
Exact Mass2702.89
IUPAC Name—
SMILESCC(C)c1ccc2c(-c3[c-]cc4c(c3)C(C)(C)c3ccccc3-4)nccc2c1.CCC(CC)C(=O)C=C(O)C(CC)CC.[2H]S.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)nccc3c2c1
InChIInChI=1S/C44H32N2.C35H21N3S.C27H24N.C17H12N.C13H24O2.C11H8N.C9H7NO.Al.2Ir.H2NP.H2S.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;1-5-13-29-23(9-1)24-10-2-6-14-30(24)37(29)22-17-18-33-28(21-22)27-19-20-36-35(34(27)39-33)38-31-15-7-3-11-25(31)26-12-4-8-16-32(26)38;1-17(2)18-9-11-21-19(15-18)13-14-28-26(21)20-10-12-23-22-7-5-6-8-24(22)27(3,4)25(23)16-20;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2;;/h1-32H;1-21H;5-9,11-17H,1-4H3;1-9,11-13H;9-11,14H,5-8H2,1-4H3;1-6,8-9H;1-6,11H;;;;1-2H;1H2;/q;;2*-1;;-1;;+1;;;;;/p-1/i/hD2
InChIKeyKRSYPADOXGGQQH-ZSJDYOACSA-M
XLogP42.44
TPSA151.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002703.38
LogP ≤ 542.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158044274?
The IUPAC name of CID 158044274 (CID 158044274) is not available.
What is the SMILES notation for CID 158044274?
The canonical SMILES for CID 158044274 is CC(C)c1ccc2c(-c3[c-]cc4c(c3)C(C)(C)c3ccccc3-4)nccc2c1.CCC(CC)C(=O)C=C(O)C(CC)CC.[2H]S.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)nccc3c2c1.
What is the InChIKey of CID 158044274?
The InChIKey is KRSYPADOXGGQQH-ZSJDYOACSA-M. The full InChI is InChI=1S/C44H32N2.C35H21N3S.C27H24N.C17H12N.C13H24O2.C11H8N.C9H7NO.Al.2Ir.H2NP.H2S.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;1-5-13-29-23(9-1)24-10-2-6-14-30(24)37(29)22-17-18-33-28(21-22)27-19-20-36-35(34(27)39-33)38-31-15-7-3-11-25(31)26-12-4-8-16-32(26)38;1-17(2)18-9-11-21-19(15-18)13-14-28-26(21)20-10-12-23-22-7-5-6-8-24(22)27(3,4)25(23)16-20;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2;;/h1-32H;1-21H;5-9,11-17H,1-4H3;1-9,11-13H;9-11,14H,5-8H2,1-4H3;1-6,8-9H;1-6,11H;;;;1-2H;1H2;/q;;2*-1;;-1;;+1;;;;;/p-1/i/hD2.
What are the key properties of CID 158044274?
CID 158044274 has a molecular weight of 2703.38 g/mol, XLogP of 42.44, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158044274 is sourced from PubChem (CID 158044274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).