CID 163645139

C145H208Y2-4 — CID 163645139

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C/C1=[C-]C2CC3CC(C2)CC1C3.[H]/[C-]=C1C(=[C-]/[H])/C2CC3CC(CC/1C3)C2.[Y].[Y].c1cc2c3c(cccc3c1)C1=C2C2CC3CC(C2)CC1C3.c1cc2c3c(cccc3c1)C1=C2C2CC3CCC4CC1C342.c1cc2c3c(cccc3c1)C1CC3CC(CC2C3)C1.c1ccc2c(c1)C1CC3CC(C1)CC2C3.c1ccc2c(c1)C1CC3CCC4CC2C341
InChIInChI=1S/C21H18.C21H20.C19H20.C15H16.C15H18.2C13H16.14C2H6.2Y/c1-3-11-4-2-6-15-18(11)14(5-1)19-16-9-12-7-8-13-10-17(20(15)19)21(12,13)16;1-3-14-4-2-6-18-19(14)17(5-1)20-15-8-12-7-13(9-15)11-16(10-12)21(18)20;1-3-14-4-2-6-18-16-10-12-7-13(11-16)9-15(8-12)17(5-1)19(14)18;1-2-4-12-11(3-1)13-7-9-5-6-10-8-14(12)15(9,10)13;1-2-4-15-13-8-10-5-11(9-13)7-12(6-10)14(15)3-1;1-8-9(2)13-6-10-3-11(7-13)5-12(8)4-10;1-2-12-6-9-3-10-5-11(4-9)8-13(12)7-10;14*1-2;;/h1-6,12-13,16-17H,7-10H2;1-6,12-13,15-16H,7-11H2;1-6,12-13,15-16H,7-11H2;1-4,9-10,13-14H,5-8H2;1-4,10-13H,5-9H2;1-2,10-13H,3-7H2;1-2,9-11,13H,3-5,7-8H2;14*1-2H3;;/q;;;;;2*-2;;;;;;;;;;;;;;;;
InChIKeyWAYAVCRZSUVHLA-UHFFFAOYSA-N
MW2129.07 g/mol
LogP44.33
Rot. Bonds1

About CID 163645139

CID 163645139 (PubChem CID 163645139) has the molecular formula C145H208Y2-4 and a molecular weight of 2129.07 g/mol.

Molecular Properties

Compound NameCID 163645139
PubChem CID163645139
Molecular FormulaC145H208Y2-4
Molecular Weight2129.07 g/mol
Exact Mass2127.44
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C/C1=[C-]C2CC3CC(C2)CC1C3.[H]/[C-]=C1C(=[C-]/[H])/C2CC3CC(CC/1C3)C2.[Y].[Y].c1cc2c3c(cccc3c1)C1=C2C2CC3CC(C2)CC1C3.c1cc2c3c(cccc3c1)C1=C2C2CC3CCC4CC1C342.c1cc2c3c(cccc3c1)C1CC3CC(CC2C3)C1.c1ccc2c(c1)C1CC3CC(C1)CC2C3.c1ccc2c(c1)C1CC3CCC4CC2C341
InChIInChI=1S/C21H18.C21H20.C19H20.C15H16.C15H18.2C13H16.14C2H6.2Y/c1-3-11-4-2-6-15-18(11)14(5-1)19-16-9-12-7-8-13-10-17(20(15)19)21(12,13)16;1-3-14-4-2-6-18-19(14)17(5-1)20-15-8-12-7-13(9-15)11-16(10-12)21(18)20;1-3-14-4-2-6-18-16-10-12-7-13(11-16)9-15(8-12)17(5-1)19(14)18;1-2-4-12-11(3-1)13-7-9-5-6-10-8-14(12)15(9,10)13;1-2-4-15-13-8-10-5-11(9-13)7-12(6-10)14(15)3-1;1-8-9(2)13-6-10-3-11(7-13)5-12(8)4-10;1-2-12-6-9-3-10-5-11(4-9)8-13(12)7-10;14*1-2;;/h1-6,12-13,16-17H,7-10H2;1-6,12-13,15-16H,7-11H2;1-6,12-13,15-16H,7-11H2;1-4,9-10,13-14H,5-8H2;1-4,10-13H,5-9H2;1-2,10-13H,3-7H2;1-2,9-11,13H,3-5,7-8H2;14*1-2H3;;/q;;;;;2*-2;;;;;;;;;;;;;;;;
InChIKeyWAYAVCRZSUVHLA-UHFFFAOYSA-N
XLogP44.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002129.07
LogP ≤ 544.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163645139?
The IUPAC name of CID 163645139 (CID 163645139) is not available.
What is the SMILES notation for CID 163645139?
The canonical SMILES for CID 163645139 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C/C1=[C-]C2CC3CC(C2)CC1C3.[H]/[C-]=C1C(=[C-]/[H])/C2CC3CC(CC/1C3)C2.[Y].[Y].c1cc2c3c(cccc3c1)C1=C2C2CC3CC(C2)CC1C3.c1cc2c3c(cccc3c1)C1=C2C2CC3CCC4CC1C342.c1cc2c3c(cccc3c1)C1CC3CC(CC2C3)C1.c1ccc2c(c1)C1CC3CC(C1)CC2C3.c1ccc2c(c1)C1CC3CCC4CC2C341.
What is the InChIKey of CID 163645139?
The InChIKey is WAYAVCRZSUVHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18.C21H20.C19H20.C15H16.C15H18.2C13H16.14C2H6.2Y/c1-3-11-4-2-6-15-18(11)14(5-1)19-16-9-12-7-8-13-10-17(20(15)19)21(12,13)16;1-3-14-4-2-6-18-19(14)17(5-1)20-15-8-12-7-13(9-15)11-16(10-12)21(18)20;1-3-14-4-2-6-18-16-10-12-7-13(11-16)9-15(8-12)17(5-1)19(14)18;1-2-4-12-11(3-1)13-7-9-5-6-10-8-14(12)15(9,10)13;1-2-4-15-13-8-10-5-11(9-13)7-12(6-10)14(15)3-1;1-8-9(2)13-6-10-3-11(7-13)5-12(8)4-10;1-2-12-6-9-3-10-5-11(4-9)8-13(12)7-10;14*1-2;;/h1-6,12-13,16-17H,7-10H2;1-6,12-13,15-16H,7-11H2;1-6,12-13,15-16H,7-11H2;1-4,9-10,13-14H,5-8H2;1-4,10-13H,5-9H2;1-2,10-13H,3-7H2;1-2,9-11,13H,3-5,7-8H2;14*1-2H3;;/q;;;;;2*-2;;;;;;;;;;;;;;;;.
What are the key properties of CID 163645139?
CID 163645139 has a molecular weight of 2129.07 g/mol, XLogP of 44.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163645139 is sourced from PubChem (CID 163645139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).