2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene

C66H106Br2O2S2 — CID 132516264

IUPAC2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1c(-c2ccc(Br)s2)ccc2c(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(-c3ccc(Br)s3)ccc12
InChIInChI=1S/C66H106Br2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-69-65-57-45-48-60(62-50-52-64(68)72-62)66(58(57)46-47-59(65)61-49-51-63(67)71-61)70-54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3
InChIKeyDJKVRQWZYQWCFE-UHFFFAOYSA-N
MW1155.51 g/mol
LogP25.50
Rot. Bonds48

About 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene

2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene (PubChem CID 132516264) has the molecular formula C66H106Br2O2S2 and a molecular weight of 1155.51 g/mol. Its IUPAC name is 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
PubChem CID132516264
Molecular FormulaC66H106Br2O2S2
Molecular Weight1155.51 g/mol
Exact Mass1152.60
IUPAC Name2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1c(-c2ccc(Br)s2)ccc2c(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(-c3ccc(Br)s3)ccc12
InChIInChI=1S/C66H106Br2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-69-65-57-45-48-60(62-50-52-64(68)72-62)66(58(57)46-47-59(65)61-49-51-63(67)71-61)70-54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3
InChIKeyDJKVRQWZYQWCFE-UHFFFAOYSA-N
XLogP25.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.51
LogP ≤ 525.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 122369642
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CID 24746553
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CID 142735268
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3,8-dibromo-6-(2-octyldodecoxy)phenanthridine
CID 132536073
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
CID 102499960

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene?
The IUPAC name of 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene (CID 132516264) is 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene.
What is the SMILES notation for 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene?
The canonical SMILES for 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene is CCCCCCCCCCCCC(CCCCCCCCCC)COc1c(-c2ccc(Br)s2)ccc2c(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(-c3ccc(Br)s3)ccc12.
What is the InChIKey of 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene?
The InChIKey is DJKVRQWZYQWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H106Br2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-69-65-57-45-48-60(62-50-52-64(68)72-62)66(58(57)46-47-59(65)61-49-51-63(67)71-61)70-54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3.
What are the key properties of 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene?
2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene has a molecular weight of 1155.51 g/mol, XLogP of 25.50, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene is sourced from PubChem (CID 132516264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).