2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid

C22H22N2O2Si — CID 156663147

IUPAC2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid
SMILESC[Si]1(C)C2=CC(N)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N)cc21
InChIInChI=1S/C22H22N2O2Si/c1-27(2)19-11-13(23)7-9-17(19)21(18-10-8-14(24)12-20(18)27)15-5-3-4-6-16(15)22(25)26/h3-13H,23-24H2,1-2H3,(H,25,26)
InChIKeyLBFSRWOYEPCONI-UHFFFAOYSA-N
MW374.52 g/mol
LogP3.06
Rot. Bonds2

About 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid

2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid (PubChem CID 156663147) has the molecular formula C22H22N2O2Si and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid.

Molecular Properties

Compound Name2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid
PubChem CID156663147
Molecular FormulaC22H22N2O2Si
Molecular Weight374.52 g/mol
Exact Mass374.15
IUPAC Name2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid
SMILESC[Si]1(C)C2=CC(N)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N)cc21
InChIInChI=1S/C22H22N2O2Si/c1-27(2)19-11-13(23)7-9-17(19)21(18-10-8-14(24)12-20(18)27)15-5-3-4-6-16(15)22(25)26/h3-13H,23-24H2,1-2H3,(H,25,26)
InChIKeyLBFSRWOYEPCONI-UHFFFAOYSA-N
XLogP3.06
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid
CID 58445900
7-amino-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-one
CID 123653282
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
CID 132551994
4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
CID 153280603
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
2-(2,4-dibromophenyl)benzoic acid
CID 175057498
2-[5-amino-2-(4-aminophenyl)phenoxy]benzoic acid
CID 174895889
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide
CID 158964523

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid?
The IUPAC name of 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid (CID 156663147) is 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid.
What is the SMILES notation for 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid?
The canonical SMILES for 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid is C[Si]1(C)C2=CC(N)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N)cc21.
What is the InChIKey of 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid?
The InChIKey is LBFSRWOYEPCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2Si/c1-27(2)19-11-13(23)7-9-17(19)21(18-10-8-14(24)12-20(18)27)15-5-3-4-6-16(15)22(25)26/h3-13H,23-24H2,1-2H3,(H,25,26).
What are the key properties of 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid?
2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid has a molecular weight of 374.52 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid is sourced from PubChem (CID 156663147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).