(9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium

C29H41BO2Y-2 — CID 166096218

IUPAC(9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium
SMILESC/C=c1\c(=C/C)c2ccc[c-]c2c2[c-]cccc12.CB1OC(C)(C)C(C)(C)O1.CC.CC.[Y]
InChIInChI=1S/C18H14.C7H15BO2.2C2H6.Y/c1-3-13-14(4-2)16-10-6-8-12-18(16)17-11-7-5-9-15(13)17;1-6(2)7(3,4)10-8(5)9-6;2*1-2;/h3-10H,1-2H3;1-5H3;2*1-2H3;/q-2;;;;/b13-3+,14-4+;;;;
InChIKeyYLCMNIQBWGQZDU-JVSOQCOGSA-N
MW521.36 g/mol
LogP6.95
Rot. Bonds

About (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium

(9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium (PubChem CID 166096218) has the molecular formula C29H41BO2Y-2 and a molecular weight of 521.36 g/mol. Its IUPAC name is (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium.

Molecular Properties

Compound Name(9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium
PubChem CID166096218
Molecular FormulaC29H41BO2Y-2
Molecular Weight521.36 g/mol
Exact Mass521.23
IUPAC Name(9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium
SMILESC/C=c1\c(=C/C)c2ccc[c-]c2c2[c-]cccc12.CB1OC(C)(C)C(C)(C)O1.CC.CC.[Y]
InChIInChI=1S/C18H14.C7H15BO2.2C2H6.Y/c1-3-13-14(4-2)16-10-6-8-12-18(16)17-11-7-5-9-15(13)17;1-6(2)7(3,4)10-8(5)9-6;2*1-2;/h3-10H,1-2H3;1-5H3;2*1-2H3;/q-2;;;;/b13-3+,14-4+;;;;
InChIKeyYLCMNIQBWGQZDU-JVSOQCOGSA-N
XLogP6.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;bis(spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158278910
4,4,5,5-tetramethyl-2-(4-methyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 155603276
lithium 8-naphthalen-1-yl-1H-naphthalen-1-ide
CID 177406030
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 168785088
4,4,5,5-tetramethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-1,3,2-dioxaborolane
CID 164569154
9-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]carbazole
CID 156903324
ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157276718
methane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160848454
4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 154726226
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
ethane;3-methyl-1,2-benzoxazole;propane
CID 143892351
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261

Frequently Asked Questions

What is the IUPAC name of (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium?
The IUPAC name of (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium (CID 166096218) is (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium.
What is the SMILES notation for (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium?
The canonical SMILES for (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium is C/C=c1\c(=C/C)c2ccc[c-]c2c2[c-]cccc12.CB1OC(C)(C)C(C)(C)O1.CC.CC.[Y].
What is the InChIKey of (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium?
The InChIKey is YLCMNIQBWGQZDU-JVSOQCOGSA-N. The full InChI is InChI=1S/C18H14.C7H15BO2.2C2H6.Y/c1-3-13-14(4-2)16-10-6-8-12-18(16)17-11-7-5-9-15(13)17;1-6(2)7(3,4)10-8(5)9-6;2*1-2;/h3-10H,1-2H3;1-5H3;2*1-2H3;/q-2;;;;/b13-3+,14-4+;;;;.
What are the key properties of (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium?
(9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium has a molecular weight of 521.36 g/mol, XLogP of 6.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,10Z)-9,10-di(ethylidene)-4,5-dihydrophenanthrene-4,5-diide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;yttrium is sourced from PubChem (CID 166096218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).