CID 157087848

C93H109N6Y3-3 — CID 157087848

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(-c2[c-]c3cccc4c3c(n2)CC=C4)[c-]c1-c1cccc[n+]1C.Cc1ccc(-c2[c-]c3cccnc3c3ccccc23)[c-]c1-c1cccc[n+]1C.Cc1ccc(C2=[C-]c3ccnc4cccc2c34)[c-]c1-c1cccc[n+]1C.[Y].[Y].[Y]
InChIInChI=1S/C26H19N2.C25H19N2.C24H17N2.9C2H6.3Y/c1-18-12-13-19(16-23(18)25-11-5-6-15-28(25)2)24-17-20-8-7-14-27-26(20)22-10-4-3-9-21(22)24;1-17-12-13-19(15-21(17)24-11-3-4-14-27(24)2)23-16-20-9-5-7-18-8-6-10-22(26-23)25(18)20;1-16-9-10-17(14-20(16)23-8-3-4-13-26(23)2)21-15-18-11-12-25-22-7-5-6-19(21)24(18)22;9*1-2;;;/h3-15H,1-2H3;3-9,11-14H,10H2,1-2H3;3-13H,1-2H3;9*1-2H3;;;/q3*-1;;;;;;;;;;;;
InChIKeyUTRYFNSOIGUDME-UHFFFAOYSA-N
MW1577.65 g/mol
LogP23.99
Rot. Bonds6

About CID 157087848

CID 157087848 (PubChem CID 157087848) has the molecular formula C93H109N6Y3-3 and a molecular weight of 1577.65 g/mol.

Molecular Properties

Compound NameCID 157087848
PubChem CID157087848
Molecular FormulaC93H109N6Y3-3
Molecular Weight1577.65 g/mol
Exact Mass1576.59
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(-c2[c-]c3cccc4c3c(n2)CC=C4)[c-]c1-c1cccc[n+]1C.Cc1ccc(-c2[c-]c3cccnc3c3ccccc23)[c-]c1-c1cccc[n+]1C.Cc1ccc(C2=[C-]c3ccnc4cccc2c34)[c-]c1-c1cccc[n+]1C.[Y].[Y].[Y]
InChIInChI=1S/C26H19N2.C25H19N2.C24H17N2.9C2H6.3Y/c1-18-12-13-19(16-23(18)25-11-5-6-15-28(25)2)24-17-20-8-7-14-27-26(20)22-10-4-3-9-21(22)24;1-17-12-13-19(15-21(17)24-11-3-4-14-27(24)2)23-16-20-9-5-7-18-8-6-10-22(26-23)25(18)20;1-16-9-10-17(14-20(16)23-8-3-4-13-26(23)2)21-15-18-11-12-25-22-7-5-6-19(21)24(18)22;9*1-2;;;/h3-15H,1-2H3;3-9,11-14H,10H2,1-2H3;3-13H,1-2H3;9*1-2H3;;;/q3*-1;;;;;;;;;;;;
InChIKeyUTRYFNSOIGUDME-UHFFFAOYSA-N
XLogP23.99
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001577.65
LogP ≤ 523.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium
CID 153428633
ethane;1-methyl-2-[2-methyl-5-(1H-triphenylen-1-id-2-yl)benzene-6-id-1-yl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(2H-triphenylen-2-id-1-yl)benzene-6-id-1-yl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(3H-triphenylen-3-id-2-yl)benzene-6-id-1-yl]pyridin-1-ium;tris(yttrium)
CID 163494084
4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-3H-pyridin-3-ide;yttrium
CID 170543461
1-methyl-2-[2-methyl-5-(4H-phenalen-1-yl)phenyl]pyridin-1-ium
CID 153428672
7H-cyclopenta[b]pyridine;ethane
CID 91481517
8-methyl-9-(1-methylpyridin-1-ium-2-yl)benzo[h]quinoline
CID 158880760
1-methyl-6-(2-methylphenyl)-4-(1H-naphthalen-1-id-2-yl)-5H-pyrimidin-1-ium-5-ide;yttrium
CID 164937331
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
2-(5-anthracen-1-yl-2-methylphenyl)-1-methylpyridin-1-ium;1-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]acridine;6-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]quinoline;7-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]quinoline;bis(8-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]quinoline)
CID 160592799
1-methyl-2-(8-pyridin-2-ylnaphthalen-1-yl)pyridin-1-ium
CID 10574322
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029

Frequently Asked Questions

What is the IUPAC name of CID 157087848?
The IUPAC name of CID 157087848 (CID 157087848) is not available.
What is the SMILES notation for CID 157087848?
The canonical SMILES for CID 157087848 is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(-c2[c-]c3cccc4c3c(n2)CC=C4)[c-]c1-c1cccc[n+]1C.Cc1ccc(-c2[c-]c3cccnc3c3ccccc23)[c-]c1-c1cccc[n+]1C.Cc1ccc(C2=[C-]c3ccnc4cccc2c34)[c-]c1-c1cccc[n+]1C.[Y].[Y].[Y].
What is the InChIKey of CID 157087848?
The InChIKey is UTRYFNSOIGUDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2.C25H19N2.C24H17N2.9C2H6.3Y/c1-18-12-13-19(16-23(18)25-11-5-6-15-28(25)2)24-17-20-8-7-14-27-26(20)22-10-4-3-9-21(22)24;1-17-12-13-19(15-21(17)24-11-3-4-14-27(24)2)23-16-20-9-5-7-18-8-6-10-22(26-23)25(18)20;1-16-9-10-17(14-20(16)23-8-3-4-13-26(23)2)21-15-18-11-12-25-22-7-5-6-19(21)24(18)22;9*1-2;;;/h3-15H,1-2H3;3-9,11-14H,10H2,1-2H3;3-13H,1-2H3;9*1-2H3;;;/q3*-1;;;;;;;;;;;;.
What are the key properties of CID 157087848?
CID 157087848 has a molecular weight of 1577.65 g/mol, XLogP of 23.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157087848 is sourced from PubChem (CID 157087848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).