(4-heptylphenyl)borane

C13H21B — CID 123446258

IUPAC(4-heptylphenyl)borane
SMILESBc1ccc(CCCCCCC)cc1
InChIInChI=1S/C13H21B/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7,14H2,1H3
InChIKeyLXPPTRONOCIVDP-UHFFFAOYSA-N
MW188.12 g/mol
LogP2.46
Rot. Bonds6

About (4-heptylphenyl)borane

(4-heptylphenyl)borane (PubChem CID 123446258) has the molecular formula C13H21B and a molecular weight of 188.12 g/mol. Its IUPAC name is (4-heptylphenyl)borane.

Molecular Properties

Compound Name(4-heptylphenyl)borane
PubChem CID123446258
Molecular FormulaC13H21B
Molecular Weight188.12 g/mol
Exact Mass188.17
IUPAC Name(4-heptylphenyl)borane
SMILESBc1ccc(CCCCCCC)cc1
InChIInChI=1S/C13H21B/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7,14H2,1H3
InChIKeyLXPPTRONOCIVDP-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.12
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-nonylbenzene
CID 59545302
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-methyl-4-octylbenzene
CID 11052746
(4-undecylphenyl)methanethiol
CID 152658546
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
CID 59957588
CID 59957588
1-iodo-4-octadecylbenzene
CID 141122271
bis(4-hexylphenyl)tin
CID 177496129
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-dodecylaniline;nonadecane
CID 155059812

Frequently Asked Questions

What is the IUPAC name of (4-heptylphenyl)borane?
The IUPAC name of (4-heptylphenyl)borane (CID 123446258) is (4-heptylphenyl)borane.
What is the SMILES notation for (4-heptylphenyl)borane?
The canonical SMILES for (4-heptylphenyl)borane is Bc1ccc(CCCCCCC)cc1.
What is the InChIKey of (4-heptylphenyl)borane?
The InChIKey is LXPPTRONOCIVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21B/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7,14H2,1H3.
What are the key properties of (4-heptylphenyl)borane?
(4-heptylphenyl)borane has a molecular weight of 188.12 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylphenyl)borane is sourced from PubChem (CID 123446258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).