2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)

C177H126F12IrN7-3 — CID 159740582

IUPAC2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
SMILESCC1(C)c2ccccc2-c2ccc(-c3c(F)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(F)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3F)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C54H44N2.C51H39F3.C24H16N2.3C16H9F3N.Ir/c1-53(2)49-21-13-11-19-45(49)47-33-31-43(35-51(47)53)55(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)56(40-17-9-6-10-18-40)44-32-34-48-46-20-12-14-22-50(46)54(3,4)52(48)36-44;1-49(2)37-16-10-7-13-31(37)34-22-19-28(25-40(34)49)43-46(52)44(29-20-23-35-32-14-8-11-17-38(32)50(3,4)41(35)26-29)48(54)45(47(43)53)30-21-24-36-33-15-9-12-18-39(33)51(5,6)42(36)27-30;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h5-36H,1-4H3;7-27H,1-6H3;1-16H;3*1-5,7-10H;/q;;;3*-1;
InChIKeyKHVIYVAFWCWGGN-UHFFFAOYSA-N
MW2771.20 g/mol
LogP49.21
Rot. Bonds15

About 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)

2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (PubChem CID 159740582) has the molecular formula C177H126F12IrN7-3 and a molecular weight of 2771.20 g/mol. Its IUPAC name is 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).

Molecular Properties

Compound Name2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
PubChem CID159740582
Molecular FormulaC177H126F12IrN7-3
Molecular Weight2771.20 g/mol
Exact Mass2769.95
IUPAC Name2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
SMILESCC1(C)c2ccccc2-c2ccc(-c3c(F)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(F)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3F)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C54H44N2.C51H39F3.C24H16N2.3C16H9F3N.Ir/c1-53(2)49-21-13-11-19-45(49)47-33-31-43(35-51(47)53)55(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)56(40-17-9-6-10-18-40)44-32-34-48-46-20-12-14-22-50(46)54(3,4)52(48)36-44;1-49(2)37-16-10-7-13-31(37)34-22-19-28(25-40(34)49)43-46(52)44(29-20-23-35-32-14-8-11-17-38(32)50(3,4)41(35)26-29)48(54)45(47(43)53)30-21-24-36-33-15-9-12-18-39(33)51(5,6)42(36)27-30;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h5-36H,1-4H3;7-27H,1-6H3;1-16H;3*1-5,7-10H;/q;;;3*-1;
InChIKeyKHVIYVAFWCWGGN-UHFFFAOYSA-N
XLogP49.21
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms197
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002771.20
LogP ≤ 549.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The IUPAC name of 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (CID 159740582) is 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).
What is the SMILES notation for 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The canonical SMILES for 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is CC1(C)c2ccccc2-c2ccc(-c3c(F)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(F)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3F)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The InChIKey is KHVIYVAFWCWGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2.C51H39F3.C24H16N2.3C16H9F3N.Ir/c1-53(2)49-21-13-11-19-45(49)47-33-31-43(35-51(47)53)55(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)56(40-17-9-6-10-18-40)44-32-34-48-46-20-12-14-22-50(46)54(3,4)52(48)36-44;1-49(2)37-16-10-7-13-31(37)34-22-19-28(25-40(34)49)43-46(52)44(29-20-23-35-32-14-8-11-17-38(32)50(3,4)41(35)26-29)48(54)45(47(43)53)30-21-24-36-33-15-9-12-18-39(33)51(5,6)42(36)27-30;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h5-36H,1-4H3;7-27H,1-6H3;1-16H;3*1-5,7-10H;/q;;;3*-1;.
What are the key properties of 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) has a molecular weight of 2771.20 g/mol, XLogP of 49.21, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(9,9-dimethylfluoren-2-yl)-2,4,6-trifluorophenyl]-9,9-dimethylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;4,7-diphenyl-1,10-phenanthroline;iridium;tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is sourced from PubChem (CID 159740582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).