CID 159982990

C50H50N2Y2-4 — CID 159982990

IUPAC—
SMILESCC.CC.CC.CC.Cc1cc2[c-]c(-c3[c-]cccc3)c3c4ccccc4c(c1)n23.Cc1cc2c(-c3[c-]cccc3)[c-]c3c4ccccc4c(c1)n23.[Y].[Y]
InChIInChI=1S/2C21H13N.4C2H6.2Y/c1-14-11-16-13-19(15-7-3-2-4-8-15)21-18-10-6-5-9-17(18)20(12-14)22(16)21;1-14-11-19-16-9-5-6-10-17(16)21-13-18(20(12-14)22(19)21)15-7-3-2-4-8-15;4*1-2;;/h2*2-7,9-12H,1H3;4*1-2H3;;/q2*-2;;;;;;
InChIKeyPWJSRLGGNFWPBQ-UHFFFAOYSA-N
MW856.78 g/mol
LogP14.62
Rot. Bonds2

About CID 159982990

CID 159982990 (PubChem CID 159982990) has the molecular formula C50H50N2Y2-4 and a molecular weight of 856.78 g/mol.

Molecular Properties

Compound NameCID 159982990
PubChem CID159982990
Molecular FormulaC50H50N2Y2-4
Molecular Weight856.78 g/mol
Exact Mass856.21
IUPAC Name—
SMILESCC.CC.CC.CC.Cc1cc2[c-]c(-c3[c-]cccc3)c3c4ccccc4c(c1)n23.Cc1cc2c(-c3[c-]cccc3)[c-]c3c4ccccc4c(c1)n23.[Y].[Y]
InChIInChI=1S/2C21H13N.4C2H6.2Y/c1-14-11-16-13-19(15-7-3-2-4-8-15)21-18-10-6-5-9-17(18)20(12-14)22(16)21;1-14-11-19-16-9-5-6-10-17(16)21-13-18(20(12-14)22(19)21)15-7-3-2-4-8-15;4*1-2;;/h2*2-7,9-12H,1H3;4*1-2H3;;/q2*-2;;;;;;
InChIKeyPWJSRLGGNFWPBQ-UHFFFAOYSA-N
XLogP14.62
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.78
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 159982990 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 163615864
CID 163615864
ethane;phenylbenzene;yttrium
CID 161119758
CID 164796091
CID 164796091
CID 164796124
CID 164796124
23-methyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
CID 170187674
9-methyl-4-phenyl-3H-carbazol-3-ide;yttrium
CID 153420914
ethane;9-ethylcarbazole;9-methylcarbazole;phenylbenzene;propane;yttrium
CID 159471446
CID 177285976
CID 177285976
ethane;11-ethyl-12H-indeno[2,1-a]carbazole;9-ethyl-1-phenyl-2H-carbazol-2-ide;bis(9H-fluorene);yttrium
CID 158379429
2,5-di(phenyl)-1,6-dihydronaphthalene-1,6-diide;ethane;tris(yttrium)
CID 162057595
5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 170037845
9-ethyl-1-phenyl-2H-carbazol-2-ide;9-ethyl-2-phenyl-1H-carbazol-1-ide;9-ethyl-2-phenyl-3H-carbazol-3-ide;9-ethyl-3-phenyl-2H-carbazol-2-ide;9-ethyl-3-phenyl-4H-carbazol-4-ide;pentakis(yttrium)
CID 158765949

Frequently Asked Questions

What is the IUPAC name of CID 159982990?
The IUPAC name of CID 159982990 (CID 159982990) is not available.
What is the SMILES notation for CID 159982990?
The canonical SMILES for CID 159982990 is CC.CC.CC.CC.Cc1cc2[c-]c(-c3[c-]cccc3)c3c4ccccc4c(c1)n23.Cc1cc2c(-c3[c-]cccc3)[c-]c3c4ccccc4c(c1)n23.[Y].[Y].
What is the InChIKey of CID 159982990?
The InChIKey is PWJSRLGGNFWPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H13N.4C2H6.2Y/c1-14-11-16-13-19(15-7-3-2-4-8-15)21-18-10-6-5-9-17(18)20(12-14)22(16)21;1-14-11-19-16-9-5-6-10-17(16)21-13-18(20(12-14)22(19)21)15-7-3-2-4-8-15;4*1-2;;/h2*2-7,9-12H,1H3;4*1-2H3;;/q2*-2;;;;;;.
What are the key properties of CID 159982990?
CID 159982990 has a molecular weight of 856.78 g/mol, XLogP of 14.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159982990 is sourced from PubChem (CID 159982990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).