4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole

C242H322F2N6S17Se2 — CID 162449930

IUPAC4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1cc(-c2c(F)c(F)c(-c3cc4c(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)c5sc(-c6sc(-c7ccc(-c8cc(CCCCCCCCCCCC)c(-c9cc%10c(-c%11ccc(CC(CCCCCC)CCCCCCCC)s%11)c%11sc(-c%12ccc(-c%13ccc(-c%14ccc(-c%15cc%16c(-c%17ccc(CC(CCCCCC)CCCCCCCC)s%17)c%17sc(-c%18cccs%18)cc%17c(-c%17ccc(CC(CCCCCC)CCCCCCCC)s%17)c%16s%15)[se]%14)c%14nnsc%13%14)[se]%12)cc%11c(-c%11ccc(CC(CCCCCC)CCCCCCCC)s%11)c%10s9)s8)c8nc(C)c(C)nc78)cc6CCCCCCCCCCCC)cc5c(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)c4s3)c3nc(C)c(-c4ccccc4)nc23)sc1C
InChIInChI=1S/C242H322F2N6S17Se2/c1-20-35-50-65-74-77-80-83-92-108-128-179-159-210(252-171(179)19)224-226(243)227(244)225(232-233(224)248-228(170(18)247-232)178-126-111-95-112-127-178)211-165-195-221(202-145-135-185(256-202)156-175(117-99-62-47-32-13)123-105-89-71-56-41-26-7)241-197(223(239(195)264-211)204-147-137-187(258-204)158-177(119-101-64-49-34-15)125-107-91-73-58-43-28-9)167-213(266-241)235-181(130-110-94-85-82-79-76-67-52-37-22-3)161-206(260-235)189-139-138-188(229-230(189)246-169(17)168(16)245-229)205-160-180(129-109-93-84-81-78-75-66-51-36-21-2)234(259-205)212-166-196-222(203-146-136-186(257-203)157-176(118-100-63-48-33-14)124-106-90-72-57-42-27-8)238-194(220(240(196)265-212)201-144-134-184(255-201)155-174(116-98-61-46-31-12)122-104-88-70-55-40-25-6)164-209(263-238)217-151-149-215(269-217)191-141-140-190(231-242(191)267-250-249-231)214-148-150-216(268-214)208-163-193-219(200-143-133-183(254-200)154-173(115-97-60-45-30-11)121-103-87-69-54-39-24-5)236-192(162-207(261-236)198-131-113-152-251-198)218(237(193)262-208)199-142-132-182(253-199)153-172(114-96-59-44-29-10)120-102-86-68-53-38-23-4/h95,111-113,126-127,131-152,159-167,172-177H,20-94,96-110,114-125,128-130,153-158H2,1-19H3
InChIKeyTXPKRPPXNQGYGI-UHFFFAOYSA-N
MW4056.33 g/mol
LogP87.78
Rot. Bonds135

About 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole

4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole (PubChem CID 162449930) has the molecular formula C242H322F2N6S17Se2 and a molecular weight of 4056.33 g/mol. Its IUPAC name is 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole
PubChem CID162449930
Molecular FormulaC242H322F2N6S17Se2
Molecular Weight4056.33 g/mol
Exact Mass4053.89
IUPAC Name4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1cc(-c2c(F)c(F)c(-c3cc4c(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)c5sc(-c6sc(-c7ccc(-c8cc(CCCCCCCCCCCC)c(-c9cc%10c(-c%11ccc(CC(CCCCCC)CCCCCCCC)s%11)c%11sc(-c%12ccc(-c%13ccc(-c%14ccc(-c%15cc%16c(-c%17ccc(CC(CCCCCC)CCCCCCCC)s%17)c%17sc(-c%18cccs%18)cc%17c(-c%17ccc(CC(CCCCCC)CCCCCCCC)s%17)c%16s%15)[se]%14)c%14nnsc%13%14)[se]%12)cc%11c(-c%11ccc(CC(CCCCCC)CCCCCCCC)s%11)c%10s9)s8)c8nc(C)c(C)nc78)cc6CCCCCCCCCCCC)cc5c(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)c4s3)c3nc(C)c(-c4ccccc4)nc23)sc1C
InChIInChI=1S/C242H322F2N6S17Se2/c1-20-35-50-65-74-77-80-83-92-108-128-179-159-210(252-171(179)19)224-226(243)227(244)225(232-233(224)248-228(170(18)247-232)178-126-111-95-112-127-178)211-165-195-221(202-145-135-185(256-202)156-175(117-99-62-47-32-13)123-105-89-71-56-41-26-7)241-197(223(239(195)264-211)204-147-137-187(258-204)158-177(119-101-64-49-34-15)125-107-91-73-58-43-28-9)167-213(266-241)235-181(130-110-94-85-82-79-76-67-52-37-22-3)161-206(260-235)189-139-138-188(229-230(189)246-169(17)168(16)245-229)205-160-180(129-109-93-84-81-78-75-66-51-36-21-2)234(259-205)212-166-196-222(203-146-136-186(257-203)157-176(118-100-63-48-33-14)124-106-90-72-57-42-27-8)238-194(220(240(196)265-212)201-144-134-184(255-201)155-174(116-98-61-46-31-12)122-104-88-70-55-40-25-6)164-209(263-238)217-151-149-215(269-217)191-141-140-190(231-242(191)267-250-249-231)214-148-150-216(268-214)208-163-193-219(200-143-133-183(254-200)154-173(115-97-60-45-30-11)121-103-87-69-54-39-24-5)236-192(162-207(261-236)198-131-113-152-251-198)218(237(193)262-208)199-142-132-182(253-199)153-172(114-96-59-44-29-10)120-102-86-68-53-38-23-4/h95,111-113,126-127,131-152,159-167,172-177H,20-94,96-110,114-125,128-130,153-158H2,1-19H3
InChIKeyTXPKRPPXNQGYGI-UHFFFAOYSA-N
XLogP87.78
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds135
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004056.33
LogP ≤ 587.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole?
The IUPAC name of 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole (CID 162449930) is 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole?
The canonical SMILES for 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole is CCCCCCCCCCCCc1cc(-c2c(F)c(F)c(-c3cc4c(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)c5sc(-c6sc(-c7ccc(-c8cc(CCCCCCCCCCCC)c(-c9cc%10c(-c%11ccc(CC(CCCCCC)CCCCCCCC)s%11)c%11sc(-c%12ccc(-c%13ccc(-c%14ccc(-c%15cc%16c(-c%17ccc(CC(CCCCCC)CCCCCCCC)s%17)c%17sc(-c%18cccs%18)cc%17c(-c%17ccc(CC(CCCCCC)CCCCCCCC)s%17)c%16s%15)[se]%14)c%14nnsc%13%14)[se]%12)cc%11c(-c%11ccc(CC(CCCCCC)CCCCCCCC)s%11)c%10s9)s8)c8nc(C)c(C)nc78)cc6CCCCCCCCCCCC)cc5c(-c5ccc(CC(CCCCCC)CCCCCCCC)s5)c4s3)c3nc(C)c(-c4ccccc4)nc23)sc1C.
What is the InChIKey of 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole?
The InChIKey is TXPKRPPXNQGYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C242H322F2N6S17Se2/c1-20-35-50-65-74-77-80-83-92-108-128-179-159-210(252-171(179)19)224-226(243)227(244)225(232-233(224)248-228(170(18)247-232)178-126-111-95-112-127-178)211-165-195-221(202-145-135-185(256-202)156-175(117-99-62-47-32-13)123-105-89-71-56-41-26-7)241-197(223(239(195)264-211)204-147-137-187(258-204)158-177(119-101-64-49-34-15)125-107-91-73-58-43-28-9)167-213(266-241)235-181(130-110-94-85-82-79-76-67-52-37-22-3)161-206(260-235)189-139-138-188(229-230(189)246-169(17)168(16)245-229)205-160-180(129-109-93-84-81-78-75-66-51-36-21-2)234(259-205)212-166-196-222(203-146-136-186(257-203)157-176(118-100-63-48-33-14)124-106-90-72-57-42-27-8)238-194(220(240(196)265-212)201-144-134-184(255-201)155-174(116-98-61-46-31-12)122-104-88-70-55-40-25-6)164-209(263-238)217-151-149-215(269-217)191-141-140-190(231-242(191)267-250-249-231)214-148-150-216(268-214)208-163-193-219(200-143-133-183(254-200)154-173(115-97-60-45-30-11)121-103-87-69-54-39-24-5)236-192(162-207(261-236)198-131-113-152-251-198)218(237(193)262-208)199-142-132-182(253-199)153-172(114-96-59-44-29-10)120-102-86-68-53-38-23-4/h95,111-113,126-127,131-152,159-167,172-177H,20-94,96-110,114-125,128-130,153-158H2,1-19H3.
What are the key properties of 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole?
4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole has a molecular weight of 4056.33 g/mol, XLogP of 87.78, 135 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-7-[5-[2-[3-dodecyl-5-[8-[4-dodecyl-5-[6-[8-(4-dodecyl-5-methylthiophen-2-yl)-6,7-difluoro-3-methyl-2-phenylquinoxalin-5-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-dimethylquinoxalin-5-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]selenophen-2-yl]-1,2,3-benzothiadiazole is sourced from PubChem (CID 162449930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).