4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole

C62H102Br2N6S2 — CID 71507421

IUPAC4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1nc2c(-c3ccc(Br)s3)c3nnn(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3c(-c3ccc(Br)s3)c2n1
InChIInChI=1S/C62H102Br2N6S2/c1-5-9-13-17-21-25-27-31-34-38-42-51(41-37-33-29-23-19-15-11-7-3)49-69-62-58(54-46-48-56(64)72-54)60-59(57(61(62)65-68-69)53-45-47-55(63)71-53)66-70(67-60)50-52(43-39-35-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3
InChIKeyHIUOXHJIXZLUPS-UHFFFAOYSA-N
MW1155.48 g/mol
LogP23.07
Rot. Bonds46

About 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole

4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole (PubChem CID 71507421) has the molecular formula C62H102Br2N6S2 and a molecular weight of 1155.48 g/mol. Its IUPAC name is 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole.

Molecular Properties

Compound Name4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole
PubChem CID71507421
Molecular FormulaC62H102Br2N6S2
Molecular Weight1155.48 g/mol
Exact Mass1152.60
IUPAC Name4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1nc2c(-c3ccc(Br)s3)c3nnn(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3c(-c3ccc(Br)s3)c2n1
InChIInChI=1S/C62H102Br2N6S2/c1-5-9-13-17-21-25-27-31-34-38-42-51(41-37-33-29-23-19-15-11-7-3)49-69-62-58(54-46-48-56(64)72-54)60-59(57(61(62)65-68-69)53-45-47-55(63)71-53)66-70(67-60)50-52(43-39-35-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3
InChIKeyHIUOXHJIXZLUPS-UHFFFAOYSA-N
XLogP23.07
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.48
LogP ≤ 523.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane
CID 167682494
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
2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
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
2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole
CID 90890394
4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline
CID 132582937
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole
CID 123451696
8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 88853517
2,8-bis(5-bromo-4-methylthiophen-2-yl)-11-(2-ethylhexyl)-5λ4-thia-4,6,10,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 170258852
2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
CID 132516264

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole?
The IUPAC name of 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole (CID 71507421) is 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole.
What is the SMILES notation for 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole?
The canonical SMILES for 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1nc2c(-c3ccc(Br)s3)c3nnn(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3c(-c3ccc(Br)s3)c2n1.
What is the InChIKey of 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole?
The InChIKey is HIUOXHJIXZLUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H102Br2N6S2/c1-5-9-13-17-21-25-27-31-34-38-42-51(41-37-33-29-23-19-15-11-7-3)49-69-62-58(54-46-48-56(64)72-54)60-59(57(61(62)65-68-69)53-45-47-55(63)71-53)66-70(67-60)50-52(43-39-35-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3.
What are the key properties of 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole?
4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole has a molecular weight of 1155.48 g/mol, XLogP of 23.07, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole is sourced from PubChem (CID 71507421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).