CID 177393324

C29H40B2N2 — CID 177393324

IUPAC—
SMILES[B][B-]c1n(-c2c(C(C)C)cccc2C(C)C)c(C)c(C)[n+]1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H40B2N2/c1-17(2)23-13-11-14-24(18(3)4)27(23)32-21(9)22(10)33(29(32)31-30)28-25(19(5)6)15-12-16-26(28)20(7)8/h11-20H,1-10H3
InChIKeyZAKWFQQWMIWHCN-UHFFFAOYSA-N
MW438.28 g/mol
LogP6.28
Rot. Bonds7

About CID 177393324

CID 177393324 (PubChem CID 177393324) has the molecular formula C29H40B2N2 and a molecular weight of 438.28 g/mol.

Molecular Properties

Compound NameCID 177393324
PubChem CID177393324
Molecular FormulaC29H40B2N2
Molecular Weight438.28 g/mol
Exact Mass438.34
IUPAC Name—
SMILES[B][B-]c1n(-c2c(C(C)C)cccc2C(C)C)c(C)c(C)[n+]1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H40B2N2/c1-17(2)23-13-11-14-24(18(3)4)27(23)32-21(9)22(10)33(29(32)31-30)28-25(19(5)6)15-12-16-26(28)20(7)8/h11-20H,1-10H3
InChIKeyZAKWFQQWMIWHCN-UHFFFAOYSA-N
XLogP6.28
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-ylidene]copper
CID 177472224
[2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium
CID 139168855
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
CID 56931140
CID 56931140
CID 139124493
CID 139124493
methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate
CID 102528923
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine-2-selone
CID 102228013
(2E)-3-[2,6-di(propan-2-yl)phenyl]-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-4,5-dimethyl-1,3-thiazole
CID 15319782

Frequently Asked Questions

What is the IUPAC name of CID 177393324?
The IUPAC name of CID 177393324 (CID 177393324) is not available.
What is the SMILES notation for CID 177393324?
The canonical SMILES for CID 177393324 is [B][B-]c1n(-c2c(C(C)C)cccc2C(C)C)c(C)c(C)[n+]1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of CID 177393324?
The InChIKey is ZAKWFQQWMIWHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40B2N2/c1-17(2)23-13-11-14-24(18(3)4)27(23)32-21(9)22(10)33(29(32)31-30)28-25(19(5)6)15-12-16-26(28)20(7)8/h11-20H,1-10H3.
What are the key properties of CID 177393324?
CID 177393324 has a molecular weight of 438.28 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177393324 is sourced from PubChem (CID 177393324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).