6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C144H214N2O4S4 — CID 134528434

IUPAC6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(-c4ccc(C)s4)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(-c2ccc(-c4cc5c6c(c(C)cc7c6c4C(=O)N(CCCCc4ccc(CCCCCCCCCC)cc4)C7=O)C(=O)N(CCCCc4ccc(CCCCCCCCCC)cc4)C5=O)s2)sc1-3
InChIInChI=1S/C144H214N2O4S4/c1-9-15-21-27-33-39-43-47-51-55-59-65-71-79-101-143(102-80-72-66-60-56-52-48-44-40-34-28-22-16-10-2)124-110-120-125(109-119(124)137-126(143)111-131(153-137)129-98-89-114(8)151-129)144(103-81-73-67-61-57-53-49-45-41-35-29-23-17-11-3,104-82-74-68-62-58-54-50-46-42-36-30-24-18-12-4)127-112-132(154-138(120)127)130-100-99-128(152-130)121-108-123-134-133(141(149)145(140(123)148)105-83-77-87-117-94-90-115(91-95-117)85-75-69-63-37-31-25-19-13-5)113(7)107-122-135(134)136(121)142(150)146(139(122)147)106-84-78-88-118-96-92-116(93-97-118)86-76-70-64-38-32-26-20-14-6/h89-100,107-112H,9-88,101-106H2,1-8H3
InChIKeyAAJKEASLZJFNHT-UHFFFAOYSA-N
MW2165.57 g/mol
LogP47.33
Rot. Bonds91

About 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 134528434) has the molecular formula C144H214N2O4S4 and a molecular weight of 2165.57 g/mol. Its IUPAC name is 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID134528434
Molecular FormulaC144H214N2O4S4
Molecular Weight2165.57 g/mol
Exact Mass2163.55
IUPAC Name6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(-c4ccc(C)s4)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(-c2ccc(-c4cc5c6c(c(C)cc7c6c4C(=O)N(CCCCc4ccc(CCCCCCCCCC)cc4)C7=O)C(=O)N(CCCCc4ccc(CCCCCCCCCC)cc4)C5=O)s2)sc1-3
InChIInChI=1S/C144H214N2O4S4/c1-9-15-21-27-33-39-43-47-51-55-59-65-71-79-101-143(102-80-72-66-60-56-52-48-44-40-34-28-22-16-10-2)124-110-120-125(109-119(124)137-126(143)111-131(153-137)129-98-89-114(8)151-129)144(103-81-73-67-61-57-53-49-45-41-35-29-23-17-11-3,104-82-74-68-62-58-54-50-46-42-36-30-24-18-12-4)127-112-132(154-138(120)127)130-100-99-128(152-130)121-108-123-134-133(141(149)145(140(123)148)105-83-77-87-117-94-90-115(91-95-117)85-75-69-63-37-31-25-19-13-5)113(7)107-122-135(134)136(121)142(150)146(139(122)147)106-84-78-88-118-96-92-116(93-97-118)86-76-70-64-38-32-26-20-14-6/h89-100,107-112H,9-88,101-106H2,1-8H3
InChIKeyAAJKEASLZJFNHT-UHFFFAOYSA-N
XLogP47.33
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds91
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002165.57
LogP ≤ 547.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 134528434) is 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(-c4ccc(C)s4)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(-c2ccc(-c4cc5c6c(c(C)cc7c6c4C(=O)N(CCCCc4ccc(CCCCCCCCCC)cc4)C7=O)C(=O)N(CCCCc4ccc(CCCCCCCCCC)cc4)C5=O)s2)sc1-3.
What is the InChIKey of 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is AAJKEASLZJFNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H214N2O4S4/c1-9-15-21-27-33-39-43-47-51-55-59-65-71-79-101-143(102-80-72-66-60-56-52-48-44-40-34-28-22-16-10-2)124-110-120-125(109-119(124)137-126(143)111-131(153-137)129-98-89-114(8)151-129)144(103-81-73-67-61-57-53-49-45-41-35-29-23-17-11-3,104-82-74-68-62-58-54-50-46-42-36-30-24-18-12-4)127-112-132(154-138(120)127)130-100-99-128(152-130)121-108-123-134-133(141(149)145(140(123)148)105-83-77-87-117-94-90-115(91-95-117)85-75-69-63-37-31-25-19-13-5)113(7)107-122-135(134)136(121)142(150)146(139(122)147)106-84-78-88-118-96-92-116(93-97-118)86-76-70-64-38-32-26-20-14-6/h89-100,107-112H,9-88,101-106H2,1-8H3.
What are the key properties of 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 2165.57 g/mol, XLogP of 47.33, 91 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 134528434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).