[4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)

C139H116IrN5O6 — CID 59364916

IUPAC[4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)
SMILESC#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(OCCCCCC)cc3)(c3ccc(OCCOc5ccc(CNCc6ccc(COc7ccc(C(=O)c8ccc[n-]8)cc7)cc6)cc5)cc3)c3cc(C)ccc3-4)cc21.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C109H97N3O6.2C15H10N.Ir/c1-7-10-13-15-16-17-62-108(6)98-69-79(36-57-94(98)95-58-37-80(70-99(95)108)26-27-82-39-61-104-106(72-82)118-105-68-77(5)23-60-103(105)112(104)89-46-32-78(33-47-89)20-12-9-3)24-25-81-38-59-97-96-56-22-76(4)67-100(96)109(101(97)71-81,87-42-52-91(53-43-87)114-64-18-14-11-8-2)88-44-54-92(55-45-88)116-66-65-115-90-48-34-84(35-49-90)74-110-73-83-28-30-85(31-29-83)75-117-93-50-40-86(41-51-93)107(113)102-21-19-63-111-102;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1,19,21-23,28-61,63,67-72,110H,8-9,11-12,14,18,20,24-27,64-66,73-75H2,2-6H3,(H,111,113);2*1-7,9-11H;/q;2*-1;+3/p-1
InChIKeyMJAYFTQYPWFPFQ-UHFFFAOYSA-M
MW2144.70 g/mol
LogP30.96
Rot. Bonds34

About [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)

[4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline) (PubChem CID 59364916) has the molecular formula C139H116IrN5O6 and a molecular weight of 2144.70 g/mol. Its IUPAC name is [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline).

Molecular Properties

Compound Name[4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)
PubChem CID59364916
Molecular FormulaC139H116IrN5O6
Molecular Weight2144.70 g/mol
Exact Mass2143.86
IUPAC Name[4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)
SMILESC#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(OCCCCCC)cc3)(c3ccc(OCCOc5ccc(CNCc6ccc(COc7ccc(C(=O)c8ccc[n-]8)cc7)cc6)cc5)cc3)c3cc(C)ccc3-4)cc21.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C109H97N3O6.2C15H10N.Ir/c1-7-10-13-15-16-17-62-108(6)98-69-79(36-57-94(98)95-58-37-80(70-99(95)108)26-27-82-39-61-104-106(72-82)118-105-68-77(5)23-60-103(105)112(104)89-46-32-78(33-47-89)20-12-9-3)24-25-81-38-59-97-96-56-22-76(4)67-100(96)109(101(97)71-81,87-42-52-91(53-43-87)114-64-18-14-11-8-2)88-44-54-92(55-45-88)116-66-65-115-90-48-34-84(35-49-90)74-110-73-83-28-30-85(31-29-83)75-117-93-50-40-86(41-51-93)107(113)102-21-19-63-111-102;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1,19,21-23,28-61,63,67-72,110H,8-9,11-12,14,18,20,24-27,64-66,73-75H2,2-6H3,(H,111,113);2*1-7,9-11H;/q;2*-1;+3/p-1
InChIKeyMJAYFTQYPWFPFQ-UHFFFAOYSA-M
XLogP30.96
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms151
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002144.70
LogP ≤ 530.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)?
The IUPAC name of [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline) (CID 59364916) is [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline).
What is the SMILES notation for [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)?
The canonical SMILES for [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline) is C#CC#CC#CC#CC1(C)c2cc(CCc3ccc4c(c3)Oc3cc(C)ccc3N4c3ccc(CCCC)cc3)ccc2-c2ccc(CCc3ccc4c(c3)C(c3ccc(OCCCCCC)cc3)(c3ccc(OCCOc5ccc(CNCc6ccc(COc7ccc(C(=O)c8ccc[n-]8)cc7)cc6)cc5)cc3)c3cc(C)ccc3-4)cc21.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)?
The InChIKey is MJAYFTQYPWFPFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C109H97N3O6.2C15H10N.Ir/c1-7-10-13-15-16-17-62-108(6)98-69-79(36-57-94(98)95-58-37-80(70-99(95)108)26-27-82-39-61-104-106(72-82)118-105-68-77(5)23-60-103(105)112(104)89-46-32-78(33-47-89)20-12-9-3)24-25-81-38-59-97-96-56-22-76(4)67-100(96)109(101(97)71-81,87-42-52-91(53-43-87)114-64-18-14-11-8-2)88-44-54-92(55-45-88)116-66-65-115-90-48-34-84(35-49-90)74-110-73-83-28-30-85(31-29-83)75-117-93-50-40-86(41-51-93)107(113)102-21-19-63-111-102;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1,19,21-23,28-61,63,67-72,110H,8-9,11-12,14,18,20,24-27,64-66,73-75H2,2-6H3,(H,111,113);2*1-7,9-11H;/q;2*-1;+3/p-1.
What are the key properties of [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline)?
[4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline) has a molecular weight of 2144.70 g/mol, XLogP of 30.96, 34 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[[4-[2-[4-[2-[2-[7-[2-[10-(4-butylphenyl)-7-methylphenoxazin-3-yl]ethyl]-9-methyl-9-octa-1,3,5,7-tetraynylfluoren-2-yl]ethyl]-9-(4-hexoxyphenyl)-7-methylfluoren-9-yl]phenoxy]ethoxy]phenyl]methylamino]methyl]phenyl]methoxy]phenyl]-pyrrol-1-id-2-ylmethanone;iridium(3+);bis(1-phenylisoquinoline) is sourced from PubChem (CID 59364916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).