CID 136705998

C23H29BN2+ — CID 136705998

IUPAC—
SMILESCC1=CC(C)=[N+](c2c(C)cc(C)cc2C)[B]N1c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29BN2/c1-14-9-16(3)22(17(4)10-14)25-20(7)13-21(8)26(24-25)23-18(5)11-15(2)12-19(23)6/h9-13H,1-8H3/q+1
InChIKeyCNFGOUNGZWZBQX-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.60
Rot. Bonds2

About CID 136705998

CID 136705998 (PubChem CID 136705998) has the molecular formula C23H29BN2+ and a molecular weight of 344.31 g/mol.

Molecular Properties

Compound NameCID 136705998
PubChem CID136705998
Molecular FormulaC23H29BN2+
Molecular Weight344.31 g/mol
Exact Mass344.24
IUPAC Name—
SMILESCC1=CC(C)=[N+](c2c(C)cc(C)cc2C)[B]N1c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29BN2/c1-14-9-16(3)22(17(4)10-14)25-20(7)13-21(8)26(24-25)23-18(5)11-15(2)12-19(23)6/h9-13H,1-8H3/q+1
InChIKeyCNFGOUNGZWZBQX-UHFFFAOYSA-N
XLogP5.60
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
CID 102041303
1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one
CID 139184096
1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine;vanadium
CID 175973567
2,2-dimethoxy-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazasilole
CID 58249843
2,2-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazole
CID 134386547
4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium
CID 101484160
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-diethoxyphosphane
CID 102453560
2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
CID 122595107
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
CID 102142824
5-methyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-3-ium-4-ol
CID 177430023
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide;copper(1+)
CID 171157426
CID 162469513
CID 162469513

Frequently Asked Questions

What is the IUPAC name of CID 136705998?
The IUPAC name of CID 136705998 (CID 136705998) is not available.
What is the SMILES notation for CID 136705998?
The canonical SMILES for CID 136705998 is CC1=CC(C)=[N+](c2c(C)cc(C)cc2C)[B]N1c1c(C)cc(C)cc1C.
What is the InChIKey of CID 136705998?
The InChIKey is CNFGOUNGZWZBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2/c1-14-9-16(3)22(17(4)10-14)25-20(7)13-21(8)26(24-25)23-18(5)11-15(2)12-19(23)6/h9-13H,1-8H3/q+1.
What are the key properties of CID 136705998?
CID 136705998 has a molecular weight of 344.31 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136705998 is sourced from PubChem (CID 136705998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).