CID 157078132

C216H164BF2Ir6N8O-6 — CID 157078132

IUPAC—
SMILESCOc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.F[B]F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C64H36.C56H62N2O.3C17H12N.3C15H10N.BF2.6Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;3*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2-1-3;;;;;;/h1-36H;14-35,57H,1-13H3;3*1-9,11-13H;3*1-7,9-11H;;;;;;;/q;;6*-1;;;;;;;/b;52-50-;;;;;;;;;;;;;
InChIKeyZTLGQVMVCJHMDD-DZPFGQRJSA-N
MW4089.85 g/mol
LogP57.10
Rot. Bonds20

About CID 157078132

CID 157078132 (PubChem CID 157078132) has the molecular formula C216H164BF2Ir6N8O-6 and a molecular weight of 4089.85 g/mol.

Molecular Properties

Compound NameCID 157078132
PubChem CID157078132
Molecular FormulaC216H164BF2Ir6N8O-6
Molecular Weight4089.85 g/mol
Exact Mass4092.09
IUPAC Name—
SMILESCOc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.F[B]F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C64H36.C56H62N2O.3C17H12N.3C15H10N.BF2.6Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;3*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2-1-3;;;;;;/h1-36H;14-35,57H,1-13H3;3*1-9,11-13H;3*1-7,9-11H;;;;;;;/q;;6*-1;;;;;;;/b;52-50-;;;;;;;;;;;;;
InChIKeyZTLGQVMVCJHMDD-DZPFGQRJSA-N
XLogP57.10
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms234
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004089.85
LogP ≤ 557.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 157078132?
The IUPAC name of CID 157078132 (CID 157078132) is not available.
What is the SMILES notation for CID 157078132?
The canonical SMILES for CID 157078132 is COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.F[B]F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of CID 157078132?
The InChIKey is ZTLGQVMVCJHMDD-DZPFGQRJSA-N. The full InChI is InChI=1S/C64H36.C56H62N2O.3C17H12N.3C15H10N.BF2.6Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;3*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2-1-3;;;;;;/h1-36H;14-35,57H,1-13H3;3*1-9,11-13H;3*1-7,9-11H;;;;;;;/q;;6*-1;;;;;;;/b;52-50-;;;;;;;;;;;;;.
What are the key properties of CID 157078132?
CID 157078132 has a molecular weight of 4089.85 g/mol, XLogP of 57.10, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157078132 is sourced from PubChem (CID 157078132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).