2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene

C32H44Br2 — CID 11973933

IUPAC2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene
SMILESCCCCc1c(CBr)c(CBr)c(CCCC)c2cc3c(CC)c(CC)c(CC)c(CC)c3cc12
InChIInChI=1S/C32H44Br2/c1-7-13-15-25-29-17-27-23(11-5)21(9-3)22(10-4)24(12-6)28(27)18-30(29)26(16-14-8-2)32(20-34)31(25)19-33/h17-18H,7-16,19-20H2,1-6H3
InChIKeyWBYNCBREHJCWSD-UHFFFAOYSA-N
MW588.51 g/mol
LogP10.72
Rot. Bonds12

About 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene

2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene (PubChem CID 11973933) has the molecular formula C32H44Br2 and a molecular weight of 588.51 g/mol. Its IUPAC name is 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene.

Molecular Properties

Compound Name2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene
PubChem CID11973933
Molecular FormulaC32H44Br2
Molecular Weight588.51 g/mol
Exact Mass586.18
IUPAC Name2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene
SMILESCCCCc1c(CBr)c(CBr)c(CCCC)c2cc3c(CC)c(CC)c(CC)c(CC)c3cc12
InChIInChI=1S/C32H44Br2/c1-7-13-15-25-29-17-27-23(11-5)21(9-3)22(10-4)24(12-6)28(27)18-30(29)26(16-14-8-2)32(20-34)31(25)19-33/h17-18H,7-16,19-20H2,1-6H3
InChIKeyWBYNCBREHJCWSD-UHFFFAOYSA-N
XLogP10.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene
CID 56931105
CID 173487143
CID 173487143
6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene
CID 141474062
9,10-dibutylanthracene
CID 605822
1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde
CID 89153161
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1,2,3,4-tetrabutylpentacene
CID 22061721
2,3-diethyl-1-methyl-4-propylnaphthalene
CID 139700920
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene?
The IUPAC name of 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene (CID 11973933) is 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene.
What is the SMILES notation for 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene?
The canonical SMILES for 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene is CCCCc1c(CBr)c(CBr)c(CCCC)c2cc3c(CC)c(CC)c(CC)c(CC)c3cc12.
What is the InChIKey of 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene?
The InChIKey is WBYNCBREHJCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Br2/c1-7-13-15-25-29-17-27-23(11-5)21(9-3)22(10-4)24(12-6)28(27)18-30(29)26(16-14-8-2)32(20-34)31(25)19-33/h17-18H,7-16,19-20H2,1-6H3.
What are the key properties of 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene?
2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene has a molecular weight of 588.51 g/mol, XLogP of 10.72, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(bromomethyl)-1,4-dibutyl-5,6,7,8-tetraethylanthracene is sourced from PubChem (CID 11973933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).