CID 157321007

C190H142AlB2IrN8O5PS- — CID 157321007

IUPAC—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccc(/C=C/c5ccccc5)cc4)cc3)cc2)cc1)\c1ccccc1.CC(=O)C=C(C)O.[B].[B]CP.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C54H42N2.C54H38.C36H24N2.C13H8NS.3C9H7NO.C5H8O2.CH4BP.Al.B.Ir/c1-5-13-43(14-6-1)21-23-45-27-35-51(36-28-45)55(49-17-9-3-10-18-49)53-39-31-47(32-40-53)25-26-48-33-41-54(42-34-48)56(50-19-11-4-12-20-50)52-37-29-46(30-38-52)24-22-44-15-7-2-8-16-44;1-5-17-41(18-6-1)51(42-19-7-2-8-20-42)37-39-29-33-45(34-30-39)53-47-25-13-15-27-49(47)54(50-28-16-14-26-48(50)53)46-35-31-40(32-36-46)38-52(43-21-9-3-10-22-43)44-23-11-4-12-24-44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;2-1-3;;;/h1-42H;1-38H;1-24H;1-8H;3*1-6,11H;3,6H,1-2H3;1,3H2;;;/q;;;-1;;;;;;+3;;/p-3/b23-21+,24-22+,26-25+;;;;;;;;;;;
InChIKeyDTBZOFVDQVZNFM-DYXRKKFASA-K
MW2921.14 g/mol
LogP49.45
Rot. Bonds31

About CID 157321007

CID 157321007 (PubChem CID 157321007) has the molecular formula C190H142AlB2IrN8O5PS- and a molecular weight of 2921.14 g/mol.

Molecular Properties

Compound NameCID 157321007
PubChem CID157321007
Molecular FormulaC190H142AlB2IrN8O5PS-
Molecular Weight2921.14 g/mol
Exact Mass2920.02
IUPAC Name—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccc(/C=C/c5ccccc5)cc4)cc3)cc2)cc1)\c1ccccc1.CC(=O)C=C(C)O.[B].[B]CP.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C54H42N2.C54H38.C36H24N2.C13H8NS.3C9H7NO.C5H8O2.CH4BP.Al.B.Ir/c1-5-13-43(14-6-1)21-23-45-27-35-51(36-28-45)55(49-17-9-3-10-18-49)53-39-31-47(32-40-53)25-26-48-33-41-54(42-34-48)56(50-19-11-4-12-20-50)52-37-29-46(30-38-52)24-22-44-15-7-2-8-16-44;1-5-17-41(18-6-1)51(42-19-7-2-8-20-42)37-39-29-33-45(34-30-39)53-47-25-13-15-27-49(47)54(50-28-16-14-26-48(50)53)46-35-31-40(32-36-46)38-52(43-21-9-3-10-22-43)44-23-11-4-12-24-44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;2-1-3;;;/h1-42H;1-38H;1-24H;1-8H;3*1-6,11H;3,6H,1-2H3;1,3H2;;;/q;;;-1;;;;;;+3;;/p-3/b23-21+,24-22+,26-25+;;;;;;;;;;;
InChIKeyDTBZOFVDQVZNFM-DYXRKKFASA-K
XLogP49.45
TPSA132.89 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002921.14
LogP ≤ 549.45
H-Bond Donors ≤ 51
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': 'heavy_metal', '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 157321007?
The IUPAC name of CID 157321007 (CID 157321007) is not available.
What is the SMILES notation for CID 157321007?
The canonical SMILES for CID 157321007 is C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccc(/C=C/c5ccccc5)cc4)cc3)cc2)cc1)\c1ccccc1.CC(=O)C=C(C)O.[B].[B]CP.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 157321007?
The InChIKey is DTBZOFVDQVZNFM-DYXRKKFASA-K. The full InChI is InChI=1S/C54H42N2.C54H38.C36H24N2.C13H8NS.3C9H7NO.C5H8O2.CH4BP.Al.B.Ir/c1-5-13-43(14-6-1)21-23-45-27-35-51(36-28-45)55(49-17-9-3-10-18-49)53-39-31-47(32-40-53)25-26-48-33-41-54(42-34-48)56(50-19-11-4-12-20-50)52-37-29-46(30-38-52)24-22-44-15-7-2-8-16-44;1-5-17-41(18-6-1)51(42-19-7-2-8-20-42)37-39-29-33-45(34-30-39)53-47-25-13-15-27-49(47)54(50-28-16-14-26-48(50)53)46-35-31-40(32-36-46)38-52(43-21-9-3-10-22-43)44-23-11-4-12-24-44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;2-1-3;;;/h1-42H;1-38H;1-24H;1-8H;3*1-6,11H;3,6H,1-2H3;1,3H2;;;/q;;;-1;;;;;;+3;;/p-3/b23-21+,24-22+,26-25+;;;;;;;;;;;.
What are the key properties of CID 157321007?
CID 157321007 has a molecular weight of 2921.14 g/mol, XLogP of 49.45, 31 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157321007 is sourced from PubChem (CID 157321007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).