2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane

C34H48B2O4 — CID 59518564

IUPAC2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(B3OCCO3)ccc2c2ccc(B3OCCO3)cc12
InChIInChI=1S/C34H48B2O4/c1-3-5-7-9-11-13-15-29-30(16-14-12-10-8-6-4-2)34-26-28(36-39-23-24-40-36)18-20-32(34)31-19-17-27(25-33(29)31)35-37-21-22-38-35/h17-20,25-26H,3-16,21-24H2,1-2H3
InChIKeyJOTCBCXZBHOYLM-UHFFFAOYSA-N
MW542.38 g/mol
LogP7.28
Rot. Bonds16

About 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane

2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane (PubChem CID 59518564) has the molecular formula C34H48B2O4 and a molecular weight of 542.38 g/mol. Its IUPAC name is 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane
PubChem CID59518564
Molecular FormulaC34H48B2O4
Molecular Weight542.38 g/mol
Exact Mass542.37
IUPAC Name2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(B3OCCO3)ccc2c2ccc(B3OCCO3)cc12
InChIInChI=1S/C34H48B2O4/c1-3-5-7-9-11-13-15-29-30(16-14-12-10-8-6-4-2)34-26-28(36-39-23-24-40-36)18-20-32(34)31-19-17-27(25-33(29)31)35-37-21-22-38-35/h17-20,25-26H,3-16,21-24H2,1-2H3
InChIKeyJOTCBCXZBHOYLM-UHFFFAOYSA-N
XLogP7.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.38
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane
CID 163954721
3,4,9,10-tetradodecylpicene
CID 58426518
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
CID 3591168
2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane
CID 71241750
6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411060
2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832778
2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
2,3,10,11-tetrahexylpicene
CID 58426532
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane (CID 59518564) is 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane is CCCCCCCCc1c(CCCCCCCC)c2cc(B3OCCO3)ccc2c2ccc(B3OCCO3)cc12.
What is the InChIKey of 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane?
The InChIKey is JOTCBCXZBHOYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48B2O4/c1-3-5-7-9-11-13-15-29-30(16-14-12-10-8-6-4-2)34-26-28(36-39-23-24-40-36)18-20-32(34)31-19-17-27(25-33(29)31)35-37-21-22-38-35/h17-20,25-26H,3-16,21-24H2,1-2H3.
What are the key properties of 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane?
2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 542.38 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 59518564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).