beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline

C103H75BeN9O3+2 — CID 160547180

IUPACberyllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline
SMILES[Be+2].[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C54H36N4.C23H21N3O.2C13H9NO.Be/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h1-36H;7-8,11-14H,3-6,9-10H2,1H3;2*1-8,15H;/q;;;;+2/b;8-7+,22-20+;;;
InChIKeyQXOVEPUWDUPIKK-FHMJHDICSA-N
MW1495.80 g/mol
LogP22.74
Rot. Bonds8

About beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline

beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline (PubChem CID 160547180) has the molecular formula C103H75BeN9O3+2 and a molecular weight of 1495.80 g/mol. Its IUPAC name is beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline.

Molecular Properties

Compound Nameberyllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline
PubChem CID160547180
Molecular FormulaC103H75BeN9O3+2
Molecular Weight1495.80 g/mol
Exact Mass1494.61
IUPAC Nameberyllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline
SMILES[Be+2].[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C54H36N4.C23H21N3O.2C13H9NO.Be/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h1-36H;7-8,11-14H,3-6,9-10H2,1H3;2*1-8,15H;/q;;;;+2/b;8-7+,22-20+;;;
InChIKeyQXOVEPUWDUPIKK-FHMJHDICSA-N
XLogP22.74
TPSA133.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001495.80
LogP ≤ 522.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 146654
[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine
CID 15156585
9-methoxy-2-[2-[4-[1-[2-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
CID 44276452
Beryllium;benzo[h]quinolin-1-ium-10-olate;7-(4-prop-1-enylphenyl)benzo[h]quinolin-1-ium-10-olate
CID 59896287
beryllium;benzo[h]quinolin-1-ium-10-olate;7-[4-[2-[4-[4-[4-[3,5-bis[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)anilino]phenyl]phenyl]ethenyl]phenyl]benzo[h]quinolin-1-ium-10-olate
CID 60104522
2-(6-methoxy-1H-indol-3-yl)-4-methyl-7-[7-methyl-3-[7-(3-quinolin-2-yl-1H-indol-6-yl)quinolin-2-yl]-1H-indol-6-yl]quinoline
CID 123193985
Beryllium;bis(benzo[h]quinolin-1-ium-10-olate);2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethylfluorene
CID 157076684
Beryllium;bis(benzo[h]quinolin-1-ium-10-olate);methane
CID 157210545
Beryllium;16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane
CID 157224352
6-[6-(2,6-Diphenyl-4-pyridinyl)-9,9-diphenylxanthen-3-yl]-9-phenylcarbazole-3-carbonitrile;6-[9,9-diphenyl-6-(6-pyridin-4-yl-2-pyridinyl)xanthen-3-yl]-9-phenylcarbazole-3-carbonitrile;6-[9,9-diphenyl-6-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)xanthen-3-yl]-9-phenylcarbazole-3-carbonitrile;6-[6-(3,5-dipyridin-3-ylphenyl)-9,9-diphenylxanthen-3-yl]-9-phenylcarbazole-3-carbonitrile
CID 157691477
Beryllium;bis(benzo[h]quinolin-1-ium-10-olate);tri(quinolin-8-yloxy)alumane
CID 157800763
N-(4-carbazol-9-ylphenyl)-9,10-bis(2-methoxyphenyl)-N-phenylanthracen-1-amine;N-(4-carbazol-9-ylphenyl)-9,10-bis(2-methoxyphenyl)-N-phenylanthracen-2-amine;N-(4-carbazol-9-ylphenyl)-N-phenyl-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-amine
CID 158189252

Frequently Asked Questions

What is the IUPAC name of beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline?
The IUPAC name of beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline (CID 160547180) is beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline.
What is the SMILES notation for beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline?
The canonical SMILES for beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline is [Be+2].[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1cccc2ccc3ccc[nH+]c3c12.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline?
The InChIKey is QXOVEPUWDUPIKK-FHMJHDICSA-N. The full InChI is InChI=1S/C54H36N4.C23H21N3O.2C13H9NO.Be/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h1-36H;7-8,11-14H,3-6,9-10H2,1H3;2*1-8,15H;/q;;;;+2/b;8-7+,22-20+;;;.
What are the key properties of beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline?
beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline has a molecular weight of 1495.80 g/mol, XLogP of 22.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;bis(benzo[h]quinolin-1-ium-10-olate);4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline is sourced from PubChem (CID 160547180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).