anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate

C81H46F2O4S12 — CID 118314878

IUPACanthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(-c3cc4c(-c5ccc(C)s5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)s5)c4s3)sc(-c3cc4c(-c5ccc(C)s5)c5sc(-c6sc(-c7ccccc7)c7c(F)c(C(=O)Oc8ccc9cc%10ccccc%10cc9c8)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F
InChIInChI=1S/C81H46F2O4S12/c1-37-20-26-52(88-37)60-48-33-56(41-14-8-6-9-15-41)92-69(48)61(53-27-21-38(2)89-53)50-36-59(95-71(50)60)75-77-65(67(83)78(98-77)80(84)86-5)73(97-75)57-34-49-62(54-28-22-39(3)90-54)72-51(63(70(49)93-57)55-29-23-40(4)91-55)35-58(94-72)74-76-64(68(96-74)42-16-10-7-11-17-42)66(82)79(99-76)81(85)87-47-25-24-45-30-43-18-12-13-19-44(43)31-46(45)32-47/h6-36H,1-5H3
InChIKeyAZGHGJXDZJAJDI-UHFFFAOYSA-N
MW1506.05 g/mol
LogP29.17
Rot. Bonds12

About anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate

anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate (PubChem CID 118314878) has the molecular formula C81H46F2O4S12 and a molecular weight of 1506.05 g/mol. Its IUPAC name is anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

Compound Nameanthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
PubChem CID118314878
Molecular FormulaC81H46F2O4S12
Molecular Weight1506.05 g/mol
Exact Mass1504.00
IUPAC Nameanthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(-c3cc4c(-c5ccc(C)s5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)s5)c4s3)sc(-c3cc4c(-c5ccc(C)s5)c5sc(-c6sc(-c7ccccc7)c7c(F)c(C(=O)Oc8ccc9cc%10ccccc%10cc9c8)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F
InChIInChI=1S/C81H46F2O4S12/c1-37-20-26-52(88-37)60-48-33-56(41-14-8-6-9-15-41)92-69(48)61(53-27-21-38(2)89-53)50-36-59(95-71(50)60)75-77-65(67(83)78(98-77)80(84)86-5)73(97-75)57-34-49-62(54-28-22-39(3)90-54)72-51(63(70(49)93-57)55-29-23-40(4)91-55)35-58(94-72)74-76-64(68(96-74)42-16-10-7-11-17-42)66(82)79(99-76)81(85)87-47-25-24-45-30-43-18-12-13-19-44(43)31-46(45)32-47/h6-36H,1-5H3
InChIKeyAZGHGJXDZJAJDI-UHFFFAOYSA-N
XLogP29.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.05
LogP ≤ 529.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The IUPAC name of anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate (CID 118314878) is anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate.
What is the SMILES notation for anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The canonical SMILES for anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate is COC(=O)c1sc2c(-c3cc4c(-c5ccc(C)s5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)s5)c4s3)sc(-c3cc4c(-c5ccc(C)s5)c5sc(-c6sc(-c7ccccc7)c7c(F)c(C(=O)Oc8ccc9cc%10ccccc%10cc9c8)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F.
What is the InChIKey of anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The InChIKey is AZGHGJXDZJAJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H46F2O4S12/c1-37-20-26-52(88-37)60-48-33-56(41-14-8-6-9-15-41)92-69(48)61(53-27-21-38(2)89-53)50-36-59(95-71(50)60)75-77-65(67(83)78(98-77)80(84)86-5)73(97-75)57-34-49-62(54-28-22-39(3)90-54)72-51(63(70(49)93-57)55-29-23-40(4)91-55)35-58(94-72)74-76-64(68(96-74)42-16-10-7-11-17-42)66(82)79(99-76)81(85)87-47-25-24-45-30-43-18-12-13-19-44(43)31-46(45)32-47/h6-36H,1-5H3.
What are the key properties of anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 1506.05 g/mol, XLogP of 29.17, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 118314878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).