2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine

C149H104IrN5O- — CID 160788519

IUPAC2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.Cc1cccnc1-c1[c-]cccc1.O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C51H30O.C44H32N2.C42H32N2.C12H10N.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;/h1-30H;1-32H;5-24H,1-4H3;2-7,9H,1H3;/q;;;-1;
InChIKeyNUTVRDCNXZGEJY-UHFFFAOYSA-N
MW2172.72 g/mol
LogP37.79
Rot. Bonds12

About 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine

2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 160788519) has the molecular formula C149H104IrN5O- and a molecular weight of 2172.72 g/mol. Its IUPAC name is 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

Compound Name2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
PubChem CID160788519
Molecular FormulaC149H104IrN5O-
Molecular Weight2172.72 g/mol
Exact Mass2171.79
IUPAC Name2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.Cc1cccnc1-c1[c-]cccc1.O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C51H30O.C44H32N2.C42H32N2.C12H10N.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;/h1-30H;1-32H;5-24H,1-4H3;2-7,9H,1H3;/q;;;-1;
InChIKeyNUTVRDCNXZGEJY-UHFFFAOYSA-N
XLogP37.79
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002172.72
LogP ≤ 537.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine with MolForge

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Related Compounds

bis(europium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139137386
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate);dihydrate
CID 139139941
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139139942
bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
2-[[7-Tert-butyl-10-(4-tert-butylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(5,7-dimethyl-10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(10-naphthalen-1-yl-7-trimethylsilylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione;2-[(4,5,10-triphenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 158311018
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;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide
CID 160404860
[3-[7-[4-(N-(4-butan-2-ylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-pyrrol-1-id-2-ylmethanone;iridium;1-phenylisoquinoline
CID 57894298
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224582
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)
CID 58224618
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)
CID 58224629
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224661
3-[3-[3,6-Bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 58410028

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine?
The IUPAC name of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine (CID 160788519) is 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine.
What is the SMILES notation for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine?
The canonical SMILES for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.Cc1cccnc1-c1[c-]cccc1.O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine?
The InChIKey is NUTVRDCNXZGEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30O.C44H32N2.C42H32N2.C12H10N.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;/h1-30H;1-32H;5-24H,1-4H3;2-7,9H,1H3;/q;;;-1;.
What are the key properties of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine?
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 2172.72 g/mol, XLogP of 37.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;3-methyl-2-phenylpyridine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 160788519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).