11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine

C32H39Ga — CID 177407972

IUPAC11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine
SMILESCC(C)(C)c1cc(C(C)(C)C)c([Ga]2c3ccccc3C=Cc3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C18H29.C14H10.Ga/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h10-11H,1-9H3;1-7,9,11-12H;/b;12-11-;
InChIKeyTWXYMAWXYIPZIX-SWPBDETKSA-N
MW493.39 g/mol
LogP6.58
Rot. Bonds1

About 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine

11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine (PubChem CID 177407972) has the molecular formula C32H39Ga and a molecular weight of 493.39 g/mol. Its IUPAC name is 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine.

Molecular Properties

Compound Name11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine
PubChem CID177407972
Molecular FormulaC32H39Ga
Molecular Weight493.39 g/mol
Exact Mass492.23
IUPAC Name11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine
SMILESCC(C)(C)c1cc(C(C)(C)C)c([Ga]2c3ccccc3C=Cc3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C18H29.C14H10.Ga/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h10-11H,1-9H3;1-7,9,11-12H;/b;12-11-;
InChIKeyTWXYMAWXYIPZIX-SWPBDETKSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine 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

2,3-ditert-butyltetraphenylene
CID 166497085
1,2,3,5-tetratert-butylbenzene
CID 18679123
oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium
CID 4079261
3,5-ditert-butyl-2-phenylphenol;titanium(2+);dichloride
CID 174365709
1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene
CID 141103881
2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid
CID 68656808
phenyl-(2,4,6-tritert-butylphenyl)phosphanylidenephosphane
CID 13086218
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
CID 175472927
CID 175472927
fluoren-9-ylidenemethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 102303473
1,2-ditert-butyl-4-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326757
2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997

Frequently Asked Questions

What is the IUPAC name of 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine?
The IUPAC name of 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine (CID 177407972) is 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine.
What is the SMILES notation for 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine?
The canonical SMILES for 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine is CC(C)(C)c1cc(C(C)(C)C)c([Ga]2c3ccccc3C=Cc3ccccc32)c(C(C)(C)C)c1.
What is the InChIKey of 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine?
The InChIKey is TWXYMAWXYIPZIX-SWPBDETKSA-N. The full InChI is InChI=1S/C18H29.C14H10.Ga/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h10-11H,1-9H3;1-7,9,11-12H;/b;12-11-;.
What are the key properties of 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine?
11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine has a molecular weight of 493.39 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine is sourced from PubChem (CID 177407972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).