beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline

C151H102BeIrN18O4S2 — CID 158959556

IUPACberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Be+2].[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c([N+]#[C-])nc12.[Ir].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H44N2.C18N12.2C17H11NOS.2C17H14N.C5H8O2.Be.Ir/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-23-17-9(5-21)27-13-11-12(26-8(4-20)7(3-19)25-11)14-16(15(13)29-17)30-18(24-2)10(6-22)28-14;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4(6)3-5(2)7;;/h1-44H;;2*1-10,19H;2*3-10H,1-2H3;3,6H,1-2H3;;/q;;;;2*-1;;+2;
InChIKeyATRGXRWAISQMCR-UHFFFAOYSA-N
MW2497.96 g/mol
LogP35.58
Rot. Bonds16

About beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline (PubChem CID 158959556) has the molecular formula C151H102BeIrN18O4S2 and a molecular weight of 2497.96 g/mol. Its IUPAC name is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline.

Molecular Properties

Compound Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
PubChem CID158959556
Molecular FormulaC151H102BeIrN18O4S2
Molecular Weight2497.96 g/mol
Exact Mass2496.75
IUPAC Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Be+2].[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c([N+]#[C-])nc12.[Ir].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H44N2.C18N12.2C17H11NOS.2C17H14N.C5H8O2.Be.Ir/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-23-17-9(5-21)27-13-11-12(26-8(4-20)7(3-19)25-11)14-16(15(13)29-17)30-18(24-2)10(6-22)28-14;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4(6)3-5(2)7;;/h1-44H;;2*1-10,19H;2*3-10H,1-2H3;3,6H,1-2H3;;/q;;;;2*-1;;+2;
InChIKeyATRGXRWAISQMCR-UHFFFAOYSA-N
XLogP35.58
TPSA325.18 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002497.96
LogP ≤ 535.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline?
The IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline (CID 158959556) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline.
What is the SMILES notation for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline?
The canonical SMILES for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline is CC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Be+2].[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c([N+]#[C-])nc12.[Ir].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline?
The InChIKey is ATRGXRWAISQMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2.C18N12.2C17H11NOS.2C17H14N.C5H8O2.Be.Ir/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-23-17-9(5-21)27-13-11-12(26-8(4-20)7(3-19)25-11)14-16(15(13)29-17)30-18(24-2)10(6-22)28-14;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4(6)3-5(2)7;;/h1-44H;;2*1-10,19H;2*3-10H,1-2H3;3,6H,1-2H3;;/q;;;;2*-1;;+2;.
What are the key properties of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline?
beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline has a molecular weight of 2497.96 g/mol, XLogP of 35.58, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline is sourced from PubChem (CID 158959556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).