methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate

C216H350N6O10S10 — CID 176509071

IUPACmethyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate
SMILESCCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2cc(CC(CCCCCC)CCCCCCCC)c(-c3cc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(-c4nc5sc(-c6sc(-c7sc(-c8c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(-c9cc(CC(CCCCCC)CCCCCCCC)c(-c%10ccc(C(=O)OC)cc%10)s9)c9nsnc89)cc7CC(CCCCCC)CCCCCCCC)cc6OCC(CCCCCCCCCC)CCCCCCCCCCCC)nc5s4)s3)s2)c2nsnc2c1-c1cc(CC(CCCCCC)CCCCCCCC)c(-c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C216H350N6O10S10/c1-19-35-51-67-79-87-93-101-113-129-145-175(143-127-111-99-85-73-57-41-25-7)169-231-185-167-191(207-183(161-173(137-121-65-49-33-15)141-125-109-77-61-45-29-11)165-189(235-207)195-199-197(219-241-221-199)193(201(227-155-131-115-103-95-89-81-69-53-37-21-3)203(195)229-157-133-117-105-97-91-83-71-55-39-23-5)187-163-181(205(233-187)177-147-151-179(152-148-177)215(223)225-17)159-171(135-119-63-47-31-13)139-123-107-75-59-43-27-9)237-209(185)211-217-213-214(239-211)218-212(240-213)210-186(232-170-176(144-128-112-100-86-74-58-42-26-8)146-130-114-102-94-88-80-68-52-36-20-2)168-192(238-210)208-184(162-174(138-122-66-50-34-16)142-126-110-78-62-46-30-12)166-190(236-208)196-200-198(220-242-222-200)194(202(228-156-132-116-104-96-90-82-70-54-38-22-4)204(196)230-158-134-118-106-98-92-84-72-56-40-24-6)188-164-182(206(234-188)178-149-153-180(154-150-178)216(224)226-18)160-172(136-120-64-48-32-14)140-124-108-76-60-44-28-10/h147-154,163-168,171-176H,19-146,155-162,169-170H2,1-18H3
InChIKeyIJLORMGUZONORL-UHFFFAOYSA-N
MW3511.88 g/mol
LogP76.77
Rot. Bonds162

About methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate

methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate (PubChem CID 176509071) has the molecular formula C216H350N6O10S10 and a molecular weight of 3511.88 g/mol. Its IUPAC name is methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate
PubChem CID176509071
Molecular FormulaC216H350N6O10S10
Molecular Weight3511.88 g/mol
Exact Mass3508.43
IUPAC Namemethyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate
SMILESCCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2cc(CC(CCCCCC)CCCCCCCC)c(-c3cc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(-c4nc5sc(-c6sc(-c7sc(-c8c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(-c9cc(CC(CCCCCC)CCCCCCCC)c(-c%10ccc(C(=O)OC)cc%10)s9)c9nsnc89)cc7CC(CCCCCC)CCCCCCCC)cc6OCC(CCCCCCCCCC)CCCCCCCCCCCC)nc5s4)s3)s2)c2nsnc2c1-c1cc(CC(CCCCCC)CCCCCCCC)c(-c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C216H350N6O10S10/c1-19-35-51-67-79-87-93-101-113-129-145-175(143-127-111-99-85-73-57-41-25-7)169-231-185-167-191(207-183(161-173(137-121-65-49-33-15)141-125-109-77-61-45-29-11)165-189(235-207)195-199-197(219-241-221-199)193(201(227-155-131-115-103-95-89-81-69-53-37-21-3)203(195)229-157-133-117-105-97-91-83-71-55-39-23-5)187-163-181(205(233-187)177-147-151-179(152-148-177)215(223)225-17)159-171(135-119-63-47-31-13)139-123-107-75-59-43-27-9)237-209(185)211-217-213-214(239-211)218-212(240-213)210-186(232-170-176(144-128-112-100-86-74-58-42-26-8)146-130-114-102-94-88-80-68-52-36-20-2)168-192(238-210)208-184(162-174(138-122-66-50-34-16)142-126-110-78-62-46-30-12)166-190(236-208)196-200-198(220-242-222-200)194(202(228-156-132-116-104-96-90-82-70-54-38-22-4)204(196)230-158-134-118-106-98-92-84-72-56-40-24-6)188-164-182(206(234-188)178-149-153-180(154-150-178)216(224)226-18)160-172(136-120-64-48-32-14)140-124-108-76-60-44-28-10/h147-154,163-168,171-176H,19-146,155-162,169-170H2,1-18H3
InChIKeyIJLORMGUZONORL-UHFFFAOYSA-N
XLogP76.77
TPSA185.32 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds162
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003511.88
LogP ≤ 576.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate (CID 176509071) is methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate is CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2cc(CC(CCCCCC)CCCCCCCC)c(-c3cc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)c(-c4nc5sc(-c6sc(-c7sc(-c8c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(-c9cc(CC(CCCCCC)CCCCCCCC)c(-c%10ccc(C(=O)OC)cc%10)s9)c9nsnc89)cc7CC(CCCCCC)CCCCCCCC)cc6OCC(CCCCCCCCCC)CCCCCCCCCCCC)nc5s4)s3)s2)c2nsnc2c1-c1cc(CC(CCCCCC)CCCCCCCC)c(-c2ccc(C(=O)OC)cc2)s1.
What is the InChIKey of methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate?
The InChIKey is IJLORMGUZONORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C216H350N6O10S10/c1-19-35-51-67-79-87-93-101-113-129-145-175(143-127-111-99-85-73-57-41-25-7)169-231-185-167-191(207-183(161-173(137-121-65-49-33-15)141-125-109-77-61-45-29-11)165-189(235-207)195-199-197(219-241-221-199)193(201(227-155-131-115-103-95-89-81-69-53-37-21-3)203(195)229-157-133-117-105-97-91-83-71-55-39-23-5)187-163-181(205(233-187)177-147-151-179(152-148-177)215(223)225-17)159-171(135-119-63-47-31-13)139-123-107-75-59-43-27-9)237-209(185)211-217-213-214(239-211)218-212(240-213)210-186(232-170-176(144-128-112-100-86-74-58-42-26-8)146-130-114-102-94-88-80-68-52-36-20-2)168-192(238-210)208-184(162-174(138-122-66-50-34-16)142-126-110-78-62-46-30-12)166-190(236-208)196-200-198(220-242-222-200)194(202(228-156-132-116-104-96-90-82-70-54-38-22-4)204(196)230-158-134-118-106-98-92-84-72-56-40-24-6)188-164-182(206(234-188)178-149-153-180(154-150-178)216(224)226-18)160-172(136-120-64-48-32-14)140-124-108-76-60-44-28-10/h147-154,163-168,171-176H,19-146,155-162,169-170H2,1-18H3.
What are the key properties of methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate?
methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate has a molecular weight of 3511.88 g/mol, XLogP of 76.77, 162 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[5-[4-(2-decyltetradecoxy)-5-[5-[3-(2-decyltetradecoxy)-5-[5-[5,6-didodecoxy-7-[4-(2-hexyldecyl)-5-(4-methoxycarbonylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-5,6-didodecoxy-2,1,3-benzothiadiazol-7-yl]-3-(2-hexyldecyl)thiophen-2-yl]benzoate is sourced from PubChem (CID 176509071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).