6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene

C98H124F4N6S8 — CID 132557089

IUPAC6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene
SMILESCCCCCCCCC(CCCCCC)c1nc2cc3c(cc2c2sc(-c4sc(-c5c(F)c(F)c(-c6cc(CCCCCC)cs6)c6nsnc56)cc4CCCCCC)cc12)nc(C(CCCCCC)CCCCCCCC)c1cc(-c2sc(-c4c(F)c(F)c(-c5cc(CCCCCC)cs5)c5nsnc45)cc2CCCCCC)sc13
InChIInChI=1S/C98H124F4N6S8/c1-9-17-25-33-35-43-49-65(47-39-29-21-13-5)89-71-59-79(95-67(51-41-31-23-15-7)55-77(111-95)83-87(101)85(99)81(91-93(83)107-115-105-91)75-53-63(61-109-75)45-37-27-19-11-3)113-97(71)69-58-74-70(57-73(69)103-89)98-72(90(104-74)66(48-40-30-22-14-6)50-44-36-34-26-18-10-2)60-80(114-98)96-68(52-42-32-24-16-8)56-78(112-96)84-88(102)86(100)82(92-94(84)108-116-106-92)76-54-64(62-110-76)46-38-28-20-12-4/h53-62,65-66H,9-52H2,1-8H3
InChIKeyAVOYXEMWIWTKHR-UHFFFAOYSA-N
MW1718.64 g/mol
LogP36.13
Rot. Bonds52

About 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene

6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene (PubChem CID 132557089) has the molecular formula C98H124F4N6S8 and a molecular weight of 1718.64 g/mol. Its IUPAC name is 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene.

Molecular Properties

Compound Name6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene
PubChem CID132557089
Molecular FormulaC98H124F4N6S8
Molecular Weight1718.64 g/mol
Exact Mass1716.76
IUPAC Name6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene
SMILESCCCCCCCCC(CCCCCC)c1nc2cc3c(cc2c2sc(-c4sc(-c5c(F)c(F)c(-c6cc(CCCCCC)cs6)c6nsnc56)cc4CCCCCC)cc12)nc(C(CCCCCC)CCCCCCCC)c1cc(-c2sc(-c4c(F)c(F)c(-c5cc(CCCCCC)cs5)c5nsnc45)cc2CCCCCC)sc13
InChIInChI=1S/C98H124F4N6S8/c1-9-17-25-33-35-43-49-65(47-39-29-21-13-5)89-71-59-79(95-67(51-41-31-23-15-7)55-77(111-95)83-87(101)85(99)81(91-93(83)107-115-105-91)75-53-63(61-109-75)45-37-27-19-11-3)113-97(71)69-58-74-70(57-73(69)103-89)98-72(90(104-74)66(48-40-30-22-14-6)50-44-36-34-26-18-10-2)60-80(114-98)96-68(52-42-32-24-16-8)56-78(112-96)84-88(102)86(100)82(92-94(84)108-116-106-92)76-54-64(62-110-76)46-38-28-20-12-4/h53-62,65-66H,9-52H2,1-8H3
InChIKeyAVOYXEMWIWTKHR-UHFFFAOYSA-N
XLogP36.13
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds52
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.64
LogP ≤ 536.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene?
The IUPAC name of 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene (CID 132557089) is 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene.
What is the SMILES notation for 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene?
The canonical SMILES for 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene is CCCCCCCCC(CCCCCC)c1nc2cc3c(cc2c2sc(-c4sc(-c5c(F)c(F)c(-c6cc(CCCCCC)cs6)c6nsnc56)cc4CCCCCC)cc12)nc(C(CCCCCC)CCCCCCCC)c1cc(-c2sc(-c4c(F)c(F)c(-c5cc(CCCCCC)cs5)c5nsnc45)cc2CCCCCC)sc13.
What is the InChIKey of 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene?
The InChIKey is AVOYXEMWIWTKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H124F4N6S8/c1-9-17-25-33-35-43-49-65(47-39-29-21-13-5)89-71-59-79(95-67(51-41-31-23-15-7)55-77(111-95)83-87(101)85(99)81(91-93(83)107-115-105-91)75-53-63(61-109-75)45-37-27-19-11-3)113-97(71)69-58-74-70(57-73(69)103-89)98-72(90(104-74)66(48-40-30-22-14-6)50-44-36-34-26-18-10-2)60-80(114-98)96-68(52-42-32-24-16-8)56-78(112-96)84-88(102)86(100)82(92-94(84)108-116-106-92)76-54-64(62-110-76)46-38-28-20-12-4/h53-62,65-66H,9-52H2,1-8H3.
What are the key properties of 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene?
6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene has a molecular weight of 1718.64 g/mol, XLogP of 36.13, 52 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis[5-[5,6-difluoro-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-9,19-di(pentadecan-7-yl)-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,9,11,14(18),16,19-nonaene is sourced from PubChem (CID 132557089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).