4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene

C37H46Br2 — CID 126636159

IUPAC4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene
SMILESCCCCCCCCc1cc(Br)c2ccccc2c1-c1c(CCCCCCCC)cc(CBr)c2ccccc12
InChIInChI=1S/C37H46Br2/c1-3-5-7-9-11-13-19-28-25-30(27-38)31-21-15-17-23-33(31)36(28)37-29(20-14-12-10-8-6-4-2)26-35(39)32-22-16-18-24-34(32)37/h15-18,21-26H,3-14,19-20,27H2,1-2H3
InChIKeyHPMWMCOYNXEBCJ-UHFFFAOYSA-N
MW650.58 g/mol
LogP13.12
Rot. Bonds16

About 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene

4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene (PubChem CID 126636159) has the molecular formula C37H46Br2 and a molecular weight of 650.58 g/mol. Its IUPAC name is 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene.

Molecular Properties

Compound Name4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene
PubChem CID126636159
Molecular FormulaC37H46Br2
Molecular Weight650.58 g/mol
Exact Mass648.20
IUPAC Name4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene
SMILESCCCCCCCCc1cc(Br)c2ccccc2c1-c1c(CCCCCCCC)cc(CBr)c2ccccc12
InChIInChI=1S/C37H46Br2/c1-3-5-7-9-11-13-19-28-25-30(27-38)31-21-15-17-23-33(31)36(28)37-29(20-14-12-10-8-6-4-2)26-35(39)32-22-16-18-24-34(32)37/h15-18,21-26H,3-14,19-20,27H2,1-2H3
InChIKeyHPMWMCOYNXEBCJ-UHFFFAOYSA-N
XLogP13.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1-(bromomethyl)-2-pentylbenzene
CID 19779718
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
1-hexyl-4-propylnaphthalene
CID 173269452
4-bromo-1-(4-bromo-2-octylnaphthalen-1-yl)-2-octylnaphthalene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)anilino)phenyl]-N-phenylaniline;4-methyl-N-[4-[4-(N-[4-[4-(4-methyl-2-octylnaphthalen-1-yl)-3-octylnaphthalen-1-yl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 158040806
4-(4-bromophenyl)-N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[4-(4-bromophenyl)phenyl]anilino]phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]aniline
CID 169304138
N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline
CID 87103295
5-bromo-7-(4-bromo-2,5-dihexylphenyl)benzo[c]carbazole
CID 153472882
9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 87763969
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene?
The IUPAC name of 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene (CID 126636159) is 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene.
What is the SMILES notation for 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene?
The canonical SMILES for 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene is CCCCCCCCc1cc(Br)c2ccccc2c1-c1c(CCCCCCCC)cc(CBr)c2ccccc12.
What is the InChIKey of 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene?
The InChIKey is HPMWMCOYNXEBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Br2/c1-3-5-7-9-11-13-19-28-25-30(27-38)31-21-15-17-23-33(31)36(28)37-29(20-14-12-10-8-6-4-2)26-35(39)32-22-16-18-24-34(32)37/h15-18,21-26H,3-14,19-20,27H2,1-2H3.
What are the key properties of 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene?
4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene has a molecular weight of 650.58 g/mol, XLogP of 13.12, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene is sourced from PubChem (CID 126636159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).