4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene

C142H188F2N6S12 — CID 153313441

About 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene

4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene (PubChem CID 153313441) has the molecular formula C142H188F2N6S12 and a molecular weight of 2401.91 g/mol. Its IUPAC name is 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene.

Molecular Properties

• Compound Name: 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
• PubChem CID: 153313441
• Molecular Formula: C142H188F2N6S12
• Molecular Weight: 2401.91 g/mol
• Exact Mass: 2399.15
• IUPAC Name: 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
• SMILES: CCCCCCCCC(CCCCCC)Cc1cc(-c2cc3c4nc(CC(CC)CCCC)c(CC(CC)CCCC)nc4c4cc(C)sc4c3s2)sc1-c1ccc(-c2cc3c4nc(CC(CC)CCCC)c(CC(CC)CCCC)nc4c4cc(-c5ccc(-c6sc(-c7cc8c9nc(CC(CC)CCCC)c(CC(CC)CCCC)nc9c9cc(-c%10cc(F)c(-c%11sc(C)cc%11F)s%10)sc9c8s7)cc6CC(CCCCCC)CCCCCCCC)s5)sc4c3s2)s1
• InChI: InChI=1S/C142H188F2N6S12/c1-19-35-45-49-51-55-65-97(63-53-47-37-21-3)73-99-81-119(123-85-104-128-127(101-71-89(17)151-135(101)136(104)159-123)145-109(75-91(29-11)57-39-23-5)110(146-128)76-92(30-12)58-40-24-6)155-133(99)117-69-67-115(153-117)121-83-102-129-130(148-112(78-94(32-14)60-42-26-8)111(147-129)77-93(31-13)59-41-25-7)103-84-122(158-138(103)137(102)157-121)116-68-70-118(154-116)134-100(74-98(64-54-48-38-22-4)66-56-52-50-46-36-20-2)82-120(156-134)124-86-105-131-132(150-114(80-96(34-16)62-44-28-10)113(149-131)79-95(33-15)61-43-27-9)106-87-125(161-140(106)139(105)160-124)126-88-108(144)142(162-126)141-107(143)72-90(18)152-141/h67-72,81-88,91-98H,19-66,73-80H2,1-18H3
• InChIKey: UVPICEUTFAAZEC-UHFFFAOYSA-N
• XLogP: 51.72
• TPSA: 77.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 72
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2401.91
LogP ≤ 5	51.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?

The IUPAC name of 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene (CID 153313441) is 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene.

What is the SMILES notation for 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?

The canonical SMILES for 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene is CCCCCCCCC(CCCCCC)Cc1cc(-c2cc3c4nc(CC(CC)CCCC)c(CC(CC)CCCC)nc4c4cc(C)sc4c3s2)sc1-c1ccc(-c2cc3c4nc(CC(CC)CCCC)c(CC(CC)CCCC)nc4c4cc(-c5ccc(-c6sc(-c7cc8c9nc(CC(CC)CCCC)c(CC(CC)CCCC)nc9c9cc(-c%10cc(F)c(-c%11sc(C)cc%11F)s%10)sc9c8s7)cc6CC(CCCCCC)CCCCCCCC)s5)sc4c3s2)s1.

What is the InChIKey of 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?

The InChIKey is UVPICEUTFAAZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H188F2N6S12/c1-19-35-45-49-51-55-65-97(63-53-47-37-21-3)73-99-81-119(123-85-104-128-127(101-71-89(17)151-135(101)136(104)159-123)145-109(75-91(29-11)57-39-23-5)110(146-128)76-92(30-12)58-40-24-6)155-133(99)117-69-67-115(153-117)121-83-102-129-130(148-112(78-94(32-14)60-42-26-8)111(147-129)77-93(31-13)59-41-25-7)103-84-122(158-138(103)137(102)157-121)116-68-70-118(154-116)134-100(74-98(64-54-48-38-22-4)66-56-52-50-46-36-20-2)82-120(156-134)124-86-105-131-132(150-114(80-96(34-16)62-44-28-10)113(149-131)79-95(33-15)61-43-27-9)106-87-125(161-140(106)139(105)160-124)126-88-108(144)142(162-126)141-107(143)72-90(18)152-141/h67-72,81-88,91-98H,19-66,73-80H2,1-18H3.

What are the key properties of 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?

4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene has a molecular weight of 2401.91 g/mol, XLogP of 51.72, 72 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[14,15-bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene is sourced from PubChem (CID 153313441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).