4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C102H114N4S9 — CID 58121548

IUPAC4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1cc(-c2ccc3c(c2)c2ccccc2n3CCCC)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CC(CC)CCCC)c(-c6ccc(-c7ccc(-c8sc(-c9ccc%10c(c9)c9ccccc9n%10CCCC)cc8CC(CC)CCCC)s7)s6)s5)c5nsnc45)cc3CC(CC)CCCC)s2)s1
InChIInChI=1S/C102H114N4S9/c1-11-21-31-65(17-7)55-71-61-93(69-39-43-83-79(59-69)75-35-27-29-37-81(75)105(83)53-25-15-5)111-99(71)89-49-45-85(107-89)87-47-51-91(109-87)101-73(57-67(19-9)33-23-13-3)63-95(113-101)77-41-42-78(98-97(77)103-115-104-98)96-64-74(58-68(20-10)34-24-14-4)102(114-96)92-52-48-88(110-92)86-46-50-90(108-86)100-72(56-66(18-8)32-22-12-2)62-94(112-100)70-40-44-84-80(60-70)76-36-28-30-38-82(76)106(84)54-26-16-6/h27-30,35-52,59-68H,11-26,31-34,53-58H2,1-10H3
InChIKeyHYQGIVHSIHSAMB-UHFFFAOYSA-N
MW1684.66 g/mol
LogP35.70
Rot. Bonds40

About 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 58121548) has the molecular formula C102H114N4S9 and a molecular weight of 1684.66 g/mol. Its IUPAC name is 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID58121548
Molecular FormulaC102H114N4S9
Molecular Weight1684.66 g/mol
Exact Mass1682.65
IUPAC Name4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1cc(-c2ccc3c(c2)c2ccccc2n3CCCC)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CC(CC)CCCC)c(-c6ccc(-c7ccc(-c8sc(-c9ccc%10c(c9)c9ccccc9n%10CCCC)cc8CC(CC)CCCC)s7)s6)s5)c5nsnc45)cc3CC(CC)CCCC)s2)s1
InChIInChI=1S/C102H114N4S9/c1-11-21-31-65(17-7)55-71-61-93(69-39-43-83-79(59-69)75-35-27-29-37-81(75)105(83)53-25-15-5)111-99(71)89-49-45-85(107-89)87-47-51-91(109-87)101-73(57-67(19-9)33-23-13-3)63-95(113-101)77-41-42-78(98-97(77)103-115-104-98)96-64-74(58-68(20-10)34-24-14-4)102(114-96)92-52-48-88(110-92)86-46-50-90(108-86)100-72(56-66(18-8)32-22-12-2)62-94(112-100)70-40-44-84-80(60-70)76-36-28-30-38-82(76)106(84)54-26-16-6/h27-30,35-52,59-68H,11-26,31-34,53-58H2,1-10H3
InChIKeyHYQGIVHSIHSAMB-UHFFFAOYSA-N
XLogP35.70
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.66
LogP ≤ 535.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 58121548) is 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)Cc1cc(-c2ccc3c(c2)c2ccccc2n3CCCC)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CC(CC)CCCC)c(-c6ccc(-c7ccc(-c8sc(-c9ccc%10c(c9)c9ccccc9n%10CCCC)cc8CC(CC)CCCC)s7)s6)s5)c5nsnc45)cc3CC(CC)CCCC)s2)s1.
What is the InChIKey of 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is HYQGIVHSIHSAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H114N4S9/c1-11-21-31-65(17-7)55-71-61-93(69-39-43-83-79(59-69)75-35-27-29-37-81(75)105(83)53-25-15-5)111-99(71)89-49-45-85(107-89)87-47-51-91(109-87)101-73(57-67(19-9)33-23-13-3)63-95(113-101)77-41-42-78(98-97(77)103-115-104-98)96-64-74(58-68(20-10)34-24-14-4)102(114-96)92-52-48-88(110-92)86-46-50-90(108-86)100-72(56-66(18-8)32-22-12-2)62-94(112-100)70-40-44-84-80(60-70)76-36-28-30-38-82(76)106(84)54-26-16-6/h27-30,35-52,59-68H,11-26,31-34,53-58H2,1-10H3.
What are the key properties of 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1684.66 g/mol, XLogP of 35.70, 40 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[5-[5-[5-(9-butylcarbazol-3-yl)-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 58121548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).