CID 157078132

Name: CID 157078132 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁₆H₁₆₄BF₂Ir₆N₈O-6 — CID 157078132

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	CID 157078132
PubChem CID	157078132
Molecular Formula	C₂₁₆H₁₆₄BF₂Ir₆N₈O-6
Molecular Weight	4089.85 g/mol
Exact Mass	4092.09
IUPAC Name	—
SMILES	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
InChI	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;31-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;31-2-7-13(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;31-9,11-13H;31-7,9-11H;;;;;;;/q;;6*-1;;;;;;;/b;52-50-;;;;;;;;;;;;;
InChIKey	ZTLGQVMVCJHMDD-DZPFGQRJSA-N
XLogP	57.10
TPSA	114.72 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	20
Heavy Atoms	234
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	4089.85
LogP ≤ 5	57.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 157078132 — identifiers, structure, computed properties (public domain)

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