beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide

C178H163BeF6Ir3N7O5P-3 — CID 157221531

IUPACberyllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.COC(=CC(=O)C(C)(C)C)C(C)(C)C.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[3H][PH-].[Be+2].[H-].[Ir].[Ir].[Ir]
InChIInChI=1S/C52H40N2.C40H30.C36H44.C12H8F2NO.C12H22O2.C11H6F2N.C9H5F2N2.C6H5NO2.Be.3Ir.H2P.H/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-11(2,3)9(13)8-10(14-7)12(4,5)6;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;8-6(9)5-3-1-2-4-7-5;;;;;;/h1-40H;1-30H;13-20H,1-12H3;1,3-6,16H,7H2;8H,1-7H3;1-4,6-7H;1-2,4-6H;1-4H,(H,8,9);;;;;1H2;/q;;;-1;;2*-1;;+2;;;;2*-1/b23-21+,24-22+;;;;;;;;;;;;;/i;;;;;;;;;;;;1T;
InChIKeyZZIHDGVDCXXJDI-XMJLCOPFSA-N
MW3212.94 g/mol
LogP47.20
Rot. Bonds25

About beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide

beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide (PubChem CID 157221531) has the molecular formula C178H163BeF6Ir3N7O5P-3 and a molecular weight of 3212.94 g/mol. Its IUPAC name is beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide.

Molecular Properties

Compound Nameberyllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide
PubChem CID157221531
Molecular FormulaC178H163BeF6Ir3N7O5P-3
Molecular Weight3212.94 g/mol
Exact Mass3213.15
IUPAC Nameberyllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.COC(=CC(=O)C(C)(C)C)C(C)(C)C.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[3H][PH-].[Be+2].[H-].[Ir].[Ir].[Ir]
InChIInChI=1S/C52H40N2.C40H30.C36H44.C12H8F2NO.C12H22O2.C11H6F2N.C9H5F2N2.C6H5NO2.Be.3Ir.H2P.H/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-11(2,3)9(13)8-10(14-7)12(4,5)6;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;8-6(9)5-3-1-2-4-7-5;;;;;;/h1-40H;1-30H;13-20H,1-12H3;1,3-6,16H,7H2;8H,1-7H3;1-4,6-7H;1-2,4-6H;1-4H,(H,8,9);;;;;1H2;/q;;;-1;;2*-1;;+2;;;;2*-1/b23-21+,24-22+;;;;;;;;;;;;;/i;;;;;;;;;;;;1T;
InChIKeyZZIHDGVDCXXJDI-XMJLCOPFSA-N
XLogP47.20
TPSA146.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003212.94
LogP ≤ 547.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide?
The IUPAC name of beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide (CID 157221531) is beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide.
What is the SMILES notation for beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide?
The canonical SMILES for beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide is C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.COC(=CC(=O)C(C)(C)C)C(C)(C)C.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[3H][PH-].[Be+2].[H-].[Ir].[Ir].[Ir].
What is the InChIKey of beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide?
The InChIKey is ZZIHDGVDCXXJDI-XMJLCOPFSA-N. The full InChI is InChI=1S/C52H40N2.C40H30.C36H44.C12H8F2NO.C12H22O2.C11H6F2N.C9H5F2N2.C6H5NO2.Be.3Ir.H2P.H/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-11(2,3)9(13)8-10(14-7)12(4,5)6;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;8-6(9)5-3-1-2-4-7-5;;;;;;/h1-40H;1-30H;13-20H,1-12H3;1,3-6,16H,7H2;8H,1-7H3;1-4,6-7H;1-2,4-6H;1-4H,(H,8,9);;;;;1H2;/q;;;-1;;2*-1;;+2;;;;2*-1/b23-21+,24-22+;;;;;;;;;;;;;/i;;;;;;;;;;;;1T;.
What are the key properties of beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide?
beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide has a molecular weight of 3212.94 g/mol, XLogP of 47.20, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;hydride;tris(iridium);5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one;pyridine-2-carboxylic acid;2,5,8,11-tetratert-butylperylene;tritiophosphanide is sourced from PubChem (CID 157221531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).