(4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane

C42H80B2O8 — CID 10652542

IUPAC(4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(B(OC)OC)c(OCCCCCCCC)c(OCCCCCCCC)c1B(OC)OC
InChIInChI=1S/C42H80B2O8/c1-9-13-17-21-25-29-33-49-39-37(43(45-5)46-6)41(51-35-31-27-23-19-15-11-3)42(52-36-32-28-24-20-16-12-4)38(44(47-7)48-8)40(39)50-34-30-26-22-18-14-10-2/h9-36H2,1-8H3
InChIKeyMKQITJYFGWSKMX-UHFFFAOYSA-N
MW734.72 g/mol
LogP10.62
Rot. Bonds38

About (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane

(4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane (PubChem CID 10652542) has the molecular formula C42H80B2O8 and a molecular weight of 734.72 g/mol. Its IUPAC name is (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane.

Molecular Properties

Compound Name(4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane
PubChem CID10652542
Molecular FormulaC42H80B2O8
Molecular Weight734.72 g/mol
Exact Mass734.60
IUPAC Name(4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(B(OC)OC)c(OCCCCCCCC)c(OCCCCCCCC)c1B(OC)OC
InChIInChI=1S/C42H80B2O8/c1-9-13-17-21-25-29-33-49-39-37(43(45-5)46-6)41(51-35-31-27-23-19-15-11-3)42(52-36-32-28-24-20-16-12-4)38(44(47-7)48-8)40(39)50-34-30-26-22-18-14-10-2/h9-36H2,1-8H3
InChIKeyMKQITJYFGWSKMX-UHFFFAOYSA-N
XLogP10.62
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.72
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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CID 19820106
9,10-dioctoxyanthracene
CID 21304201
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-decoxy-1,3-dimethylbenzene
CID 83057478
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733

Frequently Asked Questions

What is the IUPAC name of (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane?
The IUPAC name of (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane (CID 10652542) is (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane.
What is the SMILES notation for (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane?
The canonical SMILES for (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane is CCCCCCCCOc1c(OCCCCCCCC)c(B(OC)OC)c(OCCCCCCCC)c(OCCCCCCCC)c1B(OC)OC.
What is the InChIKey of (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane?
The InChIKey is MKQITJYFGWSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80B2O8/c1-9-13-17-21-25-29-33-49-39-37(43(45-5)46-6)41(51-35-31-27-23-19-15-11-3)42(52-36-32-28-24-20-16-12-4)38(44(47-7)48-8)40(39)50-34-30-26-22-18-14-10-2/h9-36H2,1-8H3.
What are the key properties of (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane?
(4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane has a molecular weight of 734.72 g/mol, XLogP of 10.62, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane is sourced from PubChem (CID 10652542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).