2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene

C40H44B2O4-2 — CID 171341430

IUPAC2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene
SMILESCC1(C)O[B-]2(OC1(C)C)C(c1ccccc1)=C(c1ccccc1)[B-]1(OC(C)(C)C(C)(C)O1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C40H44B2O4/c1-37(2)38(3,4)44-41(43-37)33(29-21-13-9-14-22-29)35(31-25-17-11-18-26-31)42(45-39(5,6)40(7,8)46-42)36(32-27-19-12-20-28-32)34(41)30-23-15-10-16-24-30/h9-28H,1-8H3/q-2
InChIKeyDWXVTQZQEWLNKM-UHFFFAOYSA-N
MW610.41 g/mol
LogP9.47
Rot. Bonds4

About 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene

2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene (PubChem CID 171341430) has the molecular formula C40H44B2O4-2 and a molecular weight of 610.41 g/mol. Its IUPAC name is 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene.

Molecular Properties

Compound Name2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene
PubChem CID171341430
Molecular FormulaC40H44B2O4-2
Molecular Weight610.41 g/mol
Exact Mass610.34
IUPAC Name2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene
SMILESCC1(C)O[B-]2(OC1(C)C)C(c1ccccc1)=C(c1ccccc1)[B-]1(OC(C)(C)C(C)(C)O1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C40H44B2O4/c1-37(2)38(3,4)44-41(43-37)33(29-21-13-9-14-22-29)35(31-25-17-11-18-26-31)42(45-39(5,6)40(7,8)46-42)36(32-27-19-12-20-28-32)34(41)30-23-15-10-16-24-30/h9-28H,1-8H3/q-2
InChIKeyDWXVTQZQEWLNKM-UHFFFAOYSA-N
XLogP9.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.41
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene 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

2,4,4,5,5-pentamethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane
CID 10751693
2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane
CID 122363453
(1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]
CID 164686753
benzene;1,1'-biphenyl;ethane
CID 158550617
acetylene;1,1'-biphenyl
CID 161077140
benzene;tris(1,1'-biphenyl)
CID 162155747
ethane;2,2,3,3,4-pentamethyl-5-phenylfuran
CID 91096649
2,2,3,3,4,4,5-heptamethyl-6-phenylpyran
CID 20652960
8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one
CID 135062147
1,1'-biphenyl;ethane;hydrobromide
CID 90342014
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
benzene;1,1'-biphenyl;ethane;methane
CID 161215689

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene?
The IUPAC name of 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene (CID 171341430) is 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene.
What is the SMILES notation for 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene?
The canonical SMILES for 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene is CC1(C)O[B-]2(OC1(C)C)C(c1ccccc1)=C(c1ccccc1)[B-]1(OC(C)(C)C(C)(C)O1)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene?
The InChIKey is DWXVTQZQEWLNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44B2O4/c1-37(2)38(3,4)44-41(43-37)33(29-21-13-9-14-22-29)35(31-25-17-11-18-26-31)42(45-39(5,6)40(7,8)46-42)36(32-27-19-12-20-28-32)34(41)30-23-15-10-16-24-30/h9-28H,1-8H3/q-2.
What are the key properties of 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene?
2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene has a molecular weight of 610.41 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene is sourced from PubChem (CID 171341430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).