CID 157159390

C249H195B2Ir8N21O17S-8 — CID 157159390

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccc2)n(-c2ccccc2)c2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-c2cccc3ccccc23)cc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-n2c3ccncc3c3cnccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1coc2c1c1ncccc1n2-c1ccccc1.[c-]1csc2c1c1ncccc1n2-c1ccccc1.[c-]1nccc2c1c1ncccc1n2-c1ccccc1
InChIInChI=1S/C41H26BN2.C39H25BN.C29H18N3.C27H16N5.C27H18N3.C16H10N3.C15H9N2O.C15H9N2S.8C5H8O2.8Ir/c1-3-13-28(14-4-1)31-19-11-20-32(29-15-5-2-6-16-29)40(31)42-36-21-12-26-43-41(36)35-25-24-30(27-37(35)42)44-38-22-9-7-17-33(38)34-18-8-10-23-39(34)44;1-3-12-28(13-4-1)33-20-10-21-34(29-14-5-2-6-15-29)38(33)40-36-22-11-25-41-39(36)35-24-23-30(26-37(35)40)32-19-9-17-27-16-7-8-18-31(27)32;1-2-9-20(10-3-1)31-27-15-8-18-30-29(27)24-17-16-21(19-28(24)31)32-25-13-6-4-11-22(25)23-12-5-7-14-26(23)32;1-2-5-18(6-3-1)31-25-7-4-12-30-27(25)20-9-8-19(15-26(20)31)32-23-10-13-28-16-21(23)22-17-29-14-11-24(22)32;1-4-11-20(12-5-1)25-19-23-26-24(17-10-18-28-26)29(21-13-6-2-7-14-21)27(23)30(25)22-15-8-3-9-16-22;1-2-5-12(6-3-1)19-14-8-10-17-11-13(14)16-15(19)7-4-9-18-16;2*1-2-5-11(6-3-1)17-13-7-4-9-16-14(13)12-8-10-18-15(12)17;8*1-4(6)3-5(2)7;;;;;;;;/h1-24,26-27H;1-23,25-26H;1-16,18-19H;1-8,10-17H;1-18H;1-10H;2*1-7,9-10H;8*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;;;;;;
InChIKeyXJKXUNJJIUABPY-UHFFFAOYSA-N
MW5344.86 g/mol
LogP53.98
Rot. Bonds26

About CID 157159390

CID 157159390 (PubChem CID 157159390) has the molecular formula C249H195B2Ir8N21O17S-8 and a molecular weight of 5344.86 g/mol.

Molecular Properties

Compound NameCID 157159390
PubChem CID157159390
Molecular FormulaC249H195B2Ir8N21O17S-8
Molecular Weight5344.86 g/mol
Exact Mass5348.20
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccc2)n(-c2ccccc2)c2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-c2cccc3ccccc23)cc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-n2c3ccncc3c3cnccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1coc2c1c1ncccc1n2-c1ccccc1.[c-]1csc2c1c1ncccc1n2-c1ccccc1.[c-]1nccc2c1c1ncccc1n2-c1ccccc1
InChIInChI=1S/C41H26BN2.C39H25BN.C29H18N3.C27H16N5.C27H18N3.C16H10N3.C15H9N2O.C15H9N2S.8C5H8O2.8Ir/c1-3-13-28(14-4-1)31-19-11-20-32(29-15-5-2-6-16-29)40(31)42-36-21-12-26-43-41(36)35-25-24-30(27-37(35)42)44-38-22-9-7-17-33(38)34-18-8-10-23-39(34)44;1-3-12-28(13-4-1)33-20-10-21-34(29-14-5-2-6-15-29)38(33)40-36-22-11-25-41-39(36)35-24-23-30(26-37(35)40)32-19-9-17-27-16-7-8-18-31(27)32;1-2-9-20(10-3-1)31-27-15-8-18-30-29(27)24-17-16-21(19-28(24)31)32-25-13-6-4-11-22(25)23-12-5-7-14-26(23)32;1-2-5-18(6-3-1)31-25-7-4-12-30-27(25)20-9-8-19(15-26(20)31)32-23-10-13-28-16-21(23)22-17-29-14-11-24(22)32;1-4-11-20(12-5-1)25-19-23-26-24(17-10-18-28-26)29(21-13-6-2-7-14-21)27(23)30(25)22-15-8-3-9-16-22;1-2-5-12(6-3-1)19-14-8-10-17-11-13(14)16-15(19)7-4-9-18-16;2*1-2-5-11(6-3-1)17-13-7-4-9-16-14(13)12-8-10-18-15(12)17;8*1-4(6)3-5(2)7;;;;;;;;/h1-24,26-27H;1-23,25-26H;1-16,18-19H;1-8,10-17H;1-18H;1-10H;2*1-7,9-10H;8*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;;;;;;
InChIKeyXJKXUNJJIUABPY-UHFFFAOYSA-N
XLogP53.98
TPSA502.63 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds26
Heavy Atoms298
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005344.86
LogP ≤ 553.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

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Related Compounds

7-(3,6-dimethylcarbazol-9-yl)-5-[2,6-di(propan-2-yl)phenyl]-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5,7-diphenyl-9H-pyrido[3,2-b]indol-9-ide;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-naphthalen-1-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;pyridine-2-carboxylic acid;N,N,5-triphenyl-9H-pyrido[3,2-b]indol-9-id-7-amine
CID 158615516
7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59459719
CID 162189177
CID 162189177
CID 162053986
CID 162053986
[2-[2-(hydroxymethyl)-4-pyrido[3,2-b]indol-5-ylbenzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 58401452
5-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]pyrido[4,3-b]indole
CID 59325982
3-(2H-azulen-2-id-1-yl)-2H-pyridin-2-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59661438
bis(7-carbazol-9-yl-5-[2,6-di(propan-2-yl)phenyl]-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);bis(5-[2,6-di(propan-2-yl)phenyl]-N,N-diphenyl-9H-[1]benzoborolo[3,2-b]pyridin-9-id-7-amine);bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);bis(5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);tetrakis(platinum(2+))
CID 161188922
2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 169073506
CID 164815407
CID 164815407
8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole
CID 88886611
bis(7-(3,5-diphenylphenyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide);platinum(2+)
CID 59459810

Frequently Asked Questions

What is the IUPAC name of CID 157159390?
The IUPAC name of CID 157159390 (CID 157159390) is not available.
What is the SMILES notation for CID 157159390?
The canonical SMILES for CID 157159390 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccc2)n(-c2ccccc2)c2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-c2cccc3ccccc23)cc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-n2c3ccncc3c3cnccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1coc2c1c1ncccc1n2-c1ccccc1.[c-]1csc2c1c1ncccc1n2-c1ccccc1.[c-]1nccc2c1c1ncccc1n2-c1ccccc1.
What is the InChIKey of CID 157159390?
The InChIKey is XJKXUNJJIUABPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26BN2.C39H25BN.C29H18N3.C27H16N5.C27H18N3.C16H10N3.C15H9N2O.C15H9N2S.8C5H8O2.8Ir/c1-3-13-28(14-4-1)31-19-11-20-32(29-15-5-2-6-16-29)40(31)42-36-21-12-26-43-41(36)35-25-24-30(27-37(35)42)44-38-22-9-7-17-33(38)34-18-8-10-23-39(34)44;1-3-12-28(13-4-1)33-20-10-21-34(29-14-5-2-6-15-29)38(33)40-36-22-11-25-41-39(36)35-24-23-30(26-37(35)40)32-19-9-17-27-16-7-8-18-31(27)32;1-2-9-20(10-3-1)31-27-15-8-18-30-29(27)24-17-16-21(19-28(24)31)32-25-13-6-4-11-22(25)23-12-5-7-14-26(23)32;1-2-5-18(6-3-1)31-25-7-4-12-30-27(25)20-9-8-19(15-26(20)31)32-23-10-13-28-16-21(23)22-17-29-14-11-24(22)32;1-4-11-20(12-5-1)25-19-23-26-24(17-10-18-28-26)29(21-13-6-2-7-14-21)27(23)30(25)22-15-8-3-9-16-22;1-2-5-12(6-3-1)19-14-8-10-17-11-13(14)16-15(19)7-4-9-18-16;2*1-2-5-11(6-3-1)17-13-7-4-9-16-14(13)12-8-10-18-15(12)17;8*1-4(6)3-5(2)7;;;;;;;;/h1-24,26-27H;1-23,25-26H;1-16,18-19H;1-8,10-17H;1-18H;1-10H;2*1-7,9-10H;8*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;;;;;;.
What are the key properties of CID 157159390?
CID 157159390 has a molecular weight of 5344.86 g/mol, XLogP of 53.98, 26 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157159390 is sourced from PubChem (CID 157159390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).