CID 158350803

C271H201BF4Ir4N15 — CID 158350803

IUPAC—
SMILESC.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(N(c2ccc(C=C)cc2)c2ccc(-c3cccc(-c4cccc(-c5cccc(-c6cc[c-]c(-c7ccccn7)c6)c5)c4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[B-]c1c(F)c(F)c(C)c(F)c1F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C51H37N2.2C31H23N2.4C19H14N.C19H15.5C11H8N.C7H3BF4.CH4.4Ir/c1-3-37-20-26-48(27-21-37)53(49-28-22-38(4-2)23-29-49)50-30-24-39(25-31-50)40-11-7-12-41(33-40)42-13-8-14-43(34-42)44-15-9-16-45(35-44)46-17-10-18-47(36-46)51-19-5-6-32-52-51;2*1-2-24-14-18-29(19-15-24)33(28-11-4-3-5-12-28)30-20-16-25(17-21-30)26-9-8-10-27(23-26)31-13-6-7-22-32-31;2*1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;2*1-2-15-9-11-16(12-10-15)17-6-5-7-18(14-17)19-8-3-4-13-20-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4(9)6(11)3(8)7(12)5(2)10;;;;;/h3-17,19-36H,1-2H2;2*2-9,11-23H,1H2;2*2-9,11-14H,1H2;2*2-6,8-14H,1H2;1-15H;5*1-6,8-9H;1H3;1H4;;;;/q7*-1;+1;6*-1;;4*+3
InChIKeyMXRFUOBJKRPPCH-UHFFFAOYSA-N
MW4523.37 g/mol
LogP69.60
Rot. Bonds41

About CID 158350803

CID 158350803 (PubChem CID 158350803) has the molecular formula C271H201BF4Ir4N15 and a molecular weight of 4523.37 g/mol.

Molecular Properties

Compound NameCID 158350803
PubChem CID158350803
Molecular FormulaC271H201BF4Ir4N15
Molecular Weight4523.37 g/mol
Exact Mass4523.47
IUPAC Name—
SMILESC.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(N(c2ccc(C=C)cc2)c2ccc(-c3cccc(-c4cccc(-c5cccc(-c6cc[c-]c(-c7ccccn7)c6)c5)c4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[B-]c1c(F)c(F)c(C)c(F)c1F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C51H37N2.2C31H23N2.4C19H14N.C19H15.5C11H8N.C7H3BF4.CH4.4Ir/c1-3-37-20-26-48(27-21-37)53(49-28-22-38(4-2)23-29-49)50-30-24-39(25-31-50)40-11-7-12-41(33-40)42-13-8-14-43(34-42)44-15-9-16-45(35-44)46-17-10-18-47(36-46)51-19-5-6-32-52-51;2*1-2-24-14-18-29(19-15-24)33(28-11-4-3-5-12-28)30-20-16-25(17-21-30)26-9-8-10-27(23-26)31-13-6-7-22-32-31;2*1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;2*1-2-15-9-11-16(12-10-15)17-6-5-7-18(14-17)19-8-3-4-13-20-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4(9)6(11)3(8)7(12)5(2)10;;;;;/h3-17,19-36H,1-2H2;2*2-9,11-23H,1H2;2*2-9,11-14H,1H2;2*2-6,8-14H,1H2;1-15H;5*1-6,8-9H;1H3;1H4;;;;/q7*-1;+1;6*-1;;4*+3
InChIKeyMXRFUOBJKRPPCH-UHFFFAOYSA-N
XLogP69.60
TPSA164.40 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds41
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004523.37
LogP ≤ 569.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline;4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylphenyl)phenyl]aniline;iridium;2-phenylpyridine
CID 58225145
bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)
CID 158839698
bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine
CID 58225126
4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)
CID 59800879
iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine
CID 59800942
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
N-(4-ethenylphenyl)-4-ethyl-N-[4-[3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]aniline
CID 59800861
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 58113558
iridium;N-(4-methylphenyl)-N-phenyl-3-pyridin-2-ylbenzene-4-id-1-amine
CID 140595043
3,4-bis[2-(2-butoxyethoxy)ethoxy]-2,5-dimethylthiophene;[4-(4-bromo-N-phenanthren-9-ylanilino)phenyl]-di(phenanthren-9-yl)azanium;4-ethenyl-N-(4-ethenylphenyl)-N-[4-(3-phenylbenzene-4-id-1-yl)phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;2-phenylpyridine;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide
CID 160688633

Frequently Asked Questions

What is the IUPAC name of CID 158350803?
The IUPAC name of CID 158350803 (CID 158350803) is not available.
What is the SMILES notation for CID 158350803?
The canonical SMILES for CID 158350803 is C.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(N(c2ccc(C=C)cc2)c2ccc(-c3cccc(-c4cccc(-c5cccc(-c6cc[c-]c(-c7ccccn7)c6)c5)c4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[B-]c1c(F)c(F)c(C)c(F)c1F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 158350803?
The InChIKey is MXRFUOBJKRPPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N2.2C31H23N2.4C19H14N.C19H15.5C11H8N.C7H3BF4.CH4.4Ir/c1-3-37-20-26-48(27-21-37)53(49-28-22-38(4-2)23-29-49)50-30-24-39(25-31-50)40-11-7-12-41(33-40)42-13-8-14-43(34-42)44-15-9-16-45(35-44)46-17-10-18-47(36-46)51-19-5-6-32-52-51;2*1-2-24-14-18-29(19-15-24)33(28-11-4-3-5-12-28)30-20-16-25(17-21-30)26-9-8-10-27(23-26)31-13-6-7-22-32-31;2*1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;2*1-2-15-9-11-16(12-10-15)17-6-5-7-18(14-17)19-8-3-4-13-20-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4(9)6(11)3(8)7(12)5(2)10;;;;;/h3-17,19-36H,1-2H2;2*2-9,11-23H,1H2;2*2-9,11-14H,1H2;2*2-6,8-14H,1H2;1-15H;5*1-6,8-9H;1H3;1H4;;;;/q7*-1;+1;6*-1;;4*+3.
What are the key properties of CID 158350803?
CID 158350803 has a molecular weight of 4523.37 g/mol, XLogP of 69.60, 41 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158350803 is sourced from PubChem (CID 158350803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).