4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene

C180H194N4S4 — CID 132581249

About 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene

4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene (PubChem CID 132581249) has the molecular formula C180H194N4S4 and a molecular weight of 2541.83 g/mol. Its IUPAC name is 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene.

Molecular Properties

• Compound Name: 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene
• PubChem CID: 132581249
• Molecular Formula: C180H194N4S4
• Molecular Weight: 2541.83 g/mol
• Exact Mass: 2539.42
• IUPAC Name: 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene
• SMILES: CC(C)(C)c1cc(-c2cc3c4ccc(s4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(c7sc(cc7C#CC#Cc7cc8sc7c7cc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc9c%10cc(-c%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cc(c%11ccc(s%11)c%11cc(-c%12cc(C(C)(C)C)cc(C(C)(C)C)c%12)cc%12c%13cc(-c%14cc(C(C)(C)C)cc(C(C)(C)C)c%14)cc8c%13[nH]c%11%12)c%10[nH]c79)c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c(c2)c3[nH]c78)c6[nH]c45)cc(C(C)(C)C)c1
• InChI: InChI=1S/C180H194N4S4/c1-165(2,3)117-57-101(58-118(91-117)166(4,5)6)109-73-133-135-77-113(105-65-125(173(25,26)27)95-126(66-105)174(28,29)30)85-145-153-89-99(163(187-153)147-87-115(107-69-129(177(37,38)39)97-130(70-107)178(40,41)42)79-139-137-75-111(103-61-121(169(13,14)15)93-122(62-103)170(16,17)18)83-143(157(137)183-161(139)147)151-55-53-149(185-151)141(81-109)155(133)181-159(135)145)51-49-50-52-100-90-154-146-86-114(106-67-127(175(31,32)33)96-128(68-106)176(34,35)36)78-136-134-74-110(102-59-119(167(7,8)9)92-120(60-102)168(10,11)12)82-142(156(134)182-160(136)146)150-54-56-152(186-150)144-84-112(104-63-123(171(19,20)21)94-124(64-104)172(22,23)24)76-138-140-80-116(88-148(164(100)188-154)162(140)184-158(138)144)108-71-131(179(43,44)45)98-132(72-108)180(46,47)48/h53-98,181-184H,1-48H3
• InChIKey: GXGHKNVAGZJEET-UHFFFAOYSA-N
• XLogP: 54.32
• TPSA: 63.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2541.83
LogP ≤ 5	54.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene?

The IUPAC name of 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene (CID 132581249) is 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene.

What is the SMILES notation for 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene?

The canonical SMILES for 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene is CC(C)(C)c1cc(-c2cc3c4ccc(s4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(c7sc(cc7C#CC#Cc7cc8sc7c7cc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc9c%10cc(-c%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cc(c%11ccc(s%11)c%11cc(-c%12cc(C(C)(C)C)cc(C(C)(C)C)c%12)cc%12c%13cc(-c%14cc(C(C)(C)C)cc(C(C)(C)C)c%14)cc8c%13[nH]c%11%12)c%10[nH]c79)c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c(c2)c3[nH]c78)c6[nH]c45)cc(C(C)(C)C)c1.

What is the InChIKey of 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene?

The InChIKey is GXGHKNVAGZJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C180H194N4S4/c1-165(2,3)117-57-101(58-118(91-117)166(4,5)6)109-73-133-135-77-113(105-65-125(173(25,26)27)95-126(66-105)174(28,29)30)85-145-153-89-99(163(187-153)147-87-115(107-69-129(177(37,38)39)97-130(70-107)178(40,41)42)79-139-137-75-111(103-61-121(169(13,14)15)93-122(62-103)170(16,17)18)83-143(157(137)183-161(139)147)151-55-53-149(185-151)141(81-109)155(133)181-159(135)145)51-49-50-52-100-90-154-146-86-114(106-67-127(175(31,32)33)96-128(68-106)176(34,35)36)78-136-134-74-110(102-59-119(167(7,8)9)92-120(60-102)168(10,11)12)82-142(156(134)182-160(136)146)150-54-56-152(186-150)144-84-112(104-63-123(171(19,20)21)94-124(64-104)172(22,23)24)76-138-140-80-116(88-148(164(100)188-154)162(140)184-158(138)144)108-71-131(179(43,44)45)98-132(72-108)180(46,47)48/h53-98,181-184H,1-48H3.

What are the key properties of 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene?

4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene has a molecular weight of 2541.83 g/mol, XLogP of 54.32, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene is sourced from PubChem (CID 132581249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).