2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene

C38H48Br2OS — CID 102485147

IUPAC2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene
SMILESCCCCCCCCc1ccc2cc(-c3ccc(OCCCCCCCCCCc4cc(Br)sc4Br)cc3)ccc2c1
InChIInChI=1S/C38H48Br2OS/c1-2-3-4-5-10-13-16-30-18-19-34-28-33(21-20-32(34)27-30)31-22-24-36(25-23-31)41-26-15-12-9-7-6-8-11-14-17-35-29-37(39)42-38(35)40/h18-25,27-29H,2-17,26H2,1H3
InChIKeyIVKILAVDXXUKMY-UHFFFAOYSA-N
MW712.68 g/mol
LogP13.74
Rot. Bonds20

About 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene

2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene (PubChem CID 102485147) has the molecular formula C38H48Br2OS and a molecular weight of 712.68 g/mol. Its IUPAC name is 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene
PubChem CID102485147
Molecular FormulaC38H48Br2OS
Molecular Weight712.68 g/mol
Exact Mass710.18
IUPAC Name2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene
SMILESCCCCCCCCc1ccc2cc(-c3ccc(OCCCCCCCCCCc4cc(Br)sc4Br)cc3)ccc2c1
InChIInChI=1S/C38H48Br2OS/c1-2-3-4-5-10-13-16-30-18-19-34-28-33(21-20-32(34)27-30)31-22-24-36(25-23-31)41-26-15-12-9-7-6-8-11-14-17-35-29-37(39)42-38(35)40/h18-25,27-29H,2-17,26H2,1H3
InChIKeyIVKILAVDXXUKMY-UHFFFAOYSA-N
XLogP13.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102130923
2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene
CID 102230432
3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
CID 139802879
2-(4-decoxyphenyl)-6-octylquinoline
CID 67893738
1-hexoxy-4-pentylbenzene
CID 54277450
[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
CID 150718553
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene (CID 102485147) is 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene is CCCCCCCCc1ccc2cc(-c3ccc(OCCCCCCCCCCc4cc(Br)sc4Br)cc3)ccc2c1.
What is the InChIKey of 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene?
The InChIKey is IVKILAVDXXUKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48Br2OS/c1-2-3-4-5-10-13-16-30-18-19-34-28-33(21-20-32(34)27-30)31-22-24-36(25-23-31)41-26-15-12-9-7-6-8-11-14-17-35-29-37(39)42-38(35)40/h18-25,27-29H,2-17,26H2,1H3.
What are the key properties of 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene?
2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene has a molecular weight of 712.68 g/mol, XLogP of 13.74, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene is sourced from PubChem (CID 102485147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).