2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))

C118H72Ir2N8 — CID 153448984

IUPAC2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))
SMILES[Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4[c-]cc(-c5ccccc5-c5cc(-c6ccccc6-c6c[c-]c(-c7nc8ccccc8n7-c7ccccc7)cc6)cc(-c6ccccc6-c6c[c-]c(-c7nc8ccccc8n7-c7ccccc7)cc6)c5)cn4)nc3)c2)ccc1-c1ccccn1
InChIInChI=1S/C118H72N8.2Ir/c1-3-27-95(28-4-1)125-115-47-21-19-45-113(115)123-117(125)85-61-53-81(54-62-85)99-33-9-15-39-105(99)91-72-92(106-40-16-10-34-100(106)82-55-63-86(64-56-82)118-124-114-46-20-22-48-116(114)126(118)96-29-5-2-6-30-96)76-94(75-91)108-42-18-12-36-102(108)88-66-68-112(122-78-88)111-67-65-87(77-121-111)101-35-11-17-41-107(101)93-73-89(103-37-13-7-31-97(103)79-49-57-83(58-50-79)109-43-23-25-69-119-109)71-90(74-93)104-38-14-8-32-98(104)80-51-59-84(60-52-80)110-44-24-26-70-120-110;;/h1-57,59,61,63,65-66,69-78H;;/q-6;2*+3
InChIKeyJKYIKPBGLSQBKG-UHFFFAOYSA-N
MW1986.36 g/mol
LogP29.08
Rot. Bonds19

About 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))

2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+)) (PubChem CID 153448984) has the molecular formula C118H72Ir2N8 and a molecular weight of 1986.36 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+)).

Molecular Properties

Compound Name2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))
PubChem CID153448984
Molecular FormulaC118H72Ir2N8
Molecular Weight1986.36 g/mol
Exact Mass1986.51
IUPAC Name2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))
SMILES[Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4[c-]cc(-c5ccccc5-c5cc(-c6ccccc6-c6c[c-]c(-c7nc8ccccc8n7-c7ccccc7)cc6)cc(-c6ccccc6-c6c[c-]c(-c7nc8ccccc8n7-c7ccccc7)cc6)c5)cn4)nc3)c2)ccc1-c1ccccn1
InChIInChI=1S/C118H72N8.2Ir/c1-3-27-95(28-4-1)125-115-47-21-19-45-113(115)123-117(125)85-61-53-81(54-62-85)99-33-9-15-39-105(99)91-72-92(106-40-16-10-34-100(106)82-55-63-86(64-56-82)118-124-114-46-20-22-48-116(114)126(118)96-29-5-2-6-30-96)76-94(75-91)108-42-18-12-36-102(108)88-66-68-112(122-78-88)111-67-65-87(77-121-111)101-35-11-17-41-107(101)93-73-89(103-37-13-7-31-97(103)79-49-57-83(58-50-79)109-43-23-25-69-119-109)71-90(74-93)104-38-14-8-32-98(104)80-51-59-84(60-52-80)110-44-24-26-70-120-110;;/h1-57,59,61,63,65-66,69-78H;;/q-6;2*+3
InChIKeyJKYIKPBGLSQBKG-UHFFFAOYSA-N
XLogP29.08
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001986.36
LogP ≤ 529.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+)) with MolForge

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Related Compounds

2-[4-[2-[3-[2-[6-[5-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-1-phenylbenzimidazole
CID 153448985
2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium)
CID 153422850
2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+)
CID 153320031
9-[4-[3-(1-phenylbenzimidazol-2-yl)-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 58500911
1,6-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164824958
1-phenyl-2-(2-phenylphenyl)benzimidazole
CID 139044287
7-[3-(1-phenylbenzimidazol-2-yl)phenyl]-2-(2-pyridin-2-ylquinolin-7-yl)quinoline
CID 164779348
iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 153458434
1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
CID 153426888
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+)
CID 153458082
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
tetrakis(iridium);bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-phenyl-1-(2-phenylphenyl)benzimidazole;5-phenyl-2-phenylpyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);2-phenylpyridine
CID 162040974

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))?
The IUPAC name of 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+)) (CID 153448984) is 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+)).
What is the SMILES notation for 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))?
The canonical SMILES for 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+)) is [Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4[c-]cc(-c5ccccc5-c5cc(-c6ccccc6-c6c[c-]c(-c7nc8ccccc8n7-c7ccccc7)cc6)cc(-c6ccccc6-c6c[c-]c(-c7nc8ccccc8n7-c7ccccc7)cc6)c5)cn4)nc3)c2)ccc1-c1ccccn1.
What is the InChIKey of 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))?
The InChIKey is JKYIKPBGLSQBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H72N8.2Ir/c1-3-27-95(28-4-1)125-115-47-21-19-45-113(115)123-117(125)85-61-53-81(54-62-85)99-33-9-15-39-105(99)91-72-92(106-40-16-10-34-100(106)82-55-63-86(64-56-82)118-124-114-46-20-22-48-116(114)126(118)96-29-5-2-6-30-96)76-94(75-91)108-42-18-12-36-102(108)88-66-68-112(122-78-88)111-67-65-87(77-121-111)101-35-11-17-41-107(101)93-73-89(103-37-13-7-31-97(103)79-49-57-83(58-50-79)109-43-23-25-69-119-109)71-90(74-93)104-38-14-8-32-98(104)80-51-59-84(60-52-80)110-44-24-26-70-120-110;;/h1-57,59,61,63,65-66,69-78H;;/q-6;2*+3.
What are the key properties of 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))?
2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+)) has a molecular weight of 1986.36 g/mol, XLogP of 29.08, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+)) is sourced from PubChem (CID 153448984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).