butyl-tris(6-methoxynaphthalen-1-yl)boranuide

C37H36BO3- — CID 139884581

IUPACbutyl-tris(6-methoxynaphthalen-1-yl)boranuide
SMILESCCCC[B-](c1cccc2cc(OC)ccc12)(c1cccc2cc(OC)ccc12)c1cccc2cc(OC)ccc12
InChIInChI=1S/C37H36BO3/c1-5-6-22-38(35-13-7-10-26-23-29(39-2)16-19-32(26)35,36-14-8-11-27-24-30(40-3)17-20-33(27)36)37-15-9-12-28-25-31(41-4)18-21-34(28)37/h7-21,23-25H,5-6,22H2,1-4H3/q-1
InChIKeyKFFMPQJYLPSUGJ-UHFFFAOYSA-N
MW539.50 g/mol
LogP7.44
Rot. Bonds9

About butyl-tris(6-methoxynaphthalen-1-yl)boranuide

butyl-tris(6-methoxynaphthalen-1-yl)boranuide (PubChem CID 139884581) has the molecular formula C37H36BO3- and a molecular weight of 539.50 g/mol. Its IUPAC name is butyl-tris(6-methoxynaphthalen-1-yl)boranuide.

Molecular Properties

Compound Namebutyl-tris(6-methoxynaphthalen-1-yl)boranuide
PubChem CID139884581
Molecular FormulaC37H36BO3-
Molecular Weight539.50 g/mol
Exact Mass539.28
IUPAC Namebutyl-tris(6-methoxynaphthalen-1-yl)boranuide
SMILESCCCC[B-](c1cccc2cc(OC)ccc12)(c1cccc2cc(OC)ccc12)c1cccc2cc(OC)ccc12
InChIInChI=1S/C37H36BO3/c1-5-6-22-38(35-13-7-10-26-23-29(39-2)16-19-32(26)35,36-14-8-11-27-24-30(40-3)17-20-33(27)36)37-15-9-12-28-25-31(41-4)18-21-34(28)37/h7-21,23-25H,5-6,22H2,1-4H3/q-1
InChIKeyKFFMPQJYLPSUGJ-UHFFFAOYSA-N
XLogP7.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium butyl-tris(4-methoxyphenyl)boranuide
CID 139652579
(6-methoxynaphthalen-1-yl)methanethiol
CID 45117105
tris(4-methoxyphenyl)-octylboranuide
CID 18400265
1-(3-bromopropyl)-6-methoxynaphthalene
CID 11514645
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
6-methoxy-N-methylnaphthalen-1-amine
CID 15933755
2-(6-methoxynaphthalen-1-yl)acetic acid
CID 10398394
6-pentoxynaphthalen-1-ol
CID 22144289
1,6-dipentoxynaphthalene
CID 22144299
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
3-methoxy-N-[4-[4-[4-(N-(6-methoxynaphthalen-1-yl)anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 54527686
6-methoxy-3-pentyl-2H-isoquinolin-1-one
CID 67872483

Frequently Asked Questions

What is the IUPAC name of butyl-tris(6-methoxynaphthalen-1-yl)boranuide?
The IUPAC name of butyl-tris(6-methoxynaphthalen-1-yl)boranuide (CID 139884581) is butyl-tris(6-methoxynaphthalen-1-yl)boranuide.
What is the SMILES notation for butyl-tris(6-methoxynaphthalen-1-yl)boranuide?
The canonical SMILES for butyl-tris(6-methoxynaphthalen-1-yl)boranuide is CCCC[B-](c1cccc2cc(OC)ccc12)(c1cccc2cc(OC)ccc12)c1cccc2cc(OC)ccc12.
What is the InChIKey of butyl-tris(6-methoxynaphthalen-1-yl)boranuide?
The InChIKey is KFFMPQJYLPSUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36BO3/c1-5-6-22-38(35-13-7-10-26-23-29(39-2)16-19-32(26)35,36-14-8-11-27-24-30(40-3)17-20-33(27)36)37-15-9-12-28-25-31(41-4)18-21-34(28)37/h7-21,23-25H,5-6,22H2,1-4H3/q-1.
What are the key properties of butyl-tris(6-methoxynaphthalen-1-yl)boranuide?
butyl-tris(6-methoxynaphthalen-1-yl)boranuide has a molecular weight of 539.50 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-tris(6-methoxynaphthalen-1-yl)boranuide is sourced from PubChem (CID 139884581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).