lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene

C44H69LiO2 — CID 162413534

IUPAClithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene
SMILESCC(C)c1cc(C(C)C)c(-c2[c-]c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)ccc2)c(C(C)C)c1.CCOCC.CCOCC.[Li+]
InChIInChI=1S/C36H49.2C4H10O.Li/c1-21(2)29-17-31(23(5)6)35(32(18-29)24(7)8)27-14-13-15-28(16-27)36-33(25(9)10)19-30(22(3)4)20-34(36)26(11)12;2*1-3-5-4-2;/h13-15,17-26H,1-12H3;2*3-4H2,1-2H3;/q-1;;;+1
InChIKeyIWJRPLXBWZAHIO-UHFFFAOYSA-N
MW636.97 g/mol
LogP10.65
Rot. Bonds12

About lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene

lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene (PubChem CID 162413534) has the molecular formula C44H69LiO2 and a molecular weight of 636.97 g/mol. Its IUPAC name is lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene.

Molecular Properties

Compound Namelithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene
PubChem CID162413534
Molecular FormulaC44H69LiO2
Molecular Weight636.97 g/mol
Exact Mass636.55
IUPAC Namelithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene
SMILESCC(C)c1cc(C(C)C)c(-c2[c-]c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)ccc2)c(C(C)C)c1.CCOCC.CCOCC.[Li+]
InChIInChI=1S/C36H49.2C4H10O.Li/c1-21(2)29-17-31(23(5)6)35(32(18-29)24(7)8)27-14-13-15-28(16-27)36-33(25(9)10)19-30(22(3)4)20-34(36)26(11)12;2*1-3-5-4-2;/h13-15,17-26H,1-12H3;2*3-4H2,1-2H3;/q-1;;;+1
InChIKeyIWJRPLXBWZAHIO-UHFFFAOYSA-N
XLogP10.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene?
The IUPAC name of lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene (CID 162413534) is lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene.
What is the SMILES notation for lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene?
The canonical SMILES for lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene is CC(C)c1cc(C(C)C)c(-c2[c-]c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)ccc2)c(C(C)C)c1.CCOCC.CCOCC.[Li+].
What is the InChIKey of lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene?
The InChIKey is IWJRPLXBWZAHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49.2C4H10O.Li/c1-21(2)29-17-31(23(5)6)35(32(18-29)24(7)8)27-14-13-15-28(16-27)36-33(25(9)10)19-30(22(3)4)20-34(36)26(11)12;2*1-3-5-4-2;/h13-15,17-26H,1-12H3;2*3-4H2,1-2H3;/q-1;;;+1.
What are the key properties of lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene?
lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene has a molecular weight of 636.97 g/mol, XLogP of 10.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethoxyethane;1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene is sourced from PubChem (CID 162413534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).