CID 87997541

C28H48B2N4- — CID 87997541

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1NB([B-](Nc1c(C(C)C)cccc1C(C)C)N(C)C)N(C)C
InChIInChI=1S/C28H48B2N4/c1-19(2)23-15-13-16-24(20(3)4)27(23)31-29(33(9)10)30(34(11)12)32-28-25(21(5)6)17-14-18-26(28)22(7)8/h13-22,31-32H,1-12H3/q-1
InChIKeyONWOGZSBUVUFHR-UHFFFAOYSA-N
MW462.34 g/mol
LogP6.88
Rot. Bonds11

About CID 87997541

CID 87997541 (PubChem CID 87997541) has the molecular formula C28H48B2N4- and a molecular weight of 462.34 g/mol.

Molecular Properties

Compound NameCID 87997541
PubChem CID87997541
Molecular FormulaC28H48B2N4-
Molecular Weight462.34 g/mol
Exact Mass462.41
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1NB([B-](Nc1c(C(C)C)cccc1C(C)C)N(C)C)N(C)C
InChIInChI=1S/C28H48B2N4/c1-19(2)23-15-13-16-24(20(3)4)27(23)31-29(33(9)10)30(34(11)12)32-28-25(21(5)6)17-14-18-26(28)22(7)8/h13-22,31-32H,1-12H3/q-1
InChIKeyONWOGZSBUVUFHR-UHFFFAOYSA-N
XLogP6.88
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline
CID 139128549
1-N-[2-[2,6-di(propan-2-yl)anilino]propyl]-2-N-[2,6-di(propan-2-yl)phenyl]-1-N-methylpropane-1,2-diamine
CID 18441404
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
2,6-di(propan-2-yl)-N-[(Z)-prop-1-enyl]aniline
CID 130282228
N-[[2,6-di(propan-2-yl)anilino]-di(propan-2-yl)silyl]-2,6-di(propan-2-yl)aniline
CID 139132579
N-methyl-N-[2-(methylamino)-3-propan-2-ylphenyl]formamide
CID 167190465
N-(2-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 86234862
N-benzhydryl-2,6-di(propan-2-yl)aniline
CID 100979408
N-[1-[5-[1-[2,6-di(propan-2-yl)anilino]ethyl]furan-2-yl]ethyl]-2,6-di(propan-2-yl)aniline
CID 130177836
(Z)-N,N'-bis[2,6-di(propan-2-yl)phenyl]-N,N'-dimethylethene-1,2-diamine
CID 90429610
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
2-[methyl-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]amino]acetic acid
CID 43135784

Frequently Asked Questions

What is the IUPAC name of CID 87997541?
The IUPAC name of CID 87997541 (CID 87997541) is not available.
What is the SMILES notation for CID 87997541?
The canonical SMILES for CID 87997541 is CC(C)c1cccc(C(C)C)c1NB([B-](Nc1c(C(C)C)cccc1C(C)C)N(C)C)N(C)C.
What is the InChIKey of CID 87997541?
The InChIKey is ONWOGZSBUVUFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48B2N4/c1-19(2)23-15-13-16-24(20(3)4)27(23)31-29(33(9)10)30(34(11)12)32-28-25(21(5)6)17-14-18-26(28)22(7)8/h13-22,31-32H,1-12H3/q-1.
What are the key properties of CID 87997541?
CID 87997541 has a molecular weight of 462.34 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87997541 is sourced from PubChem (CID 87997541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).