5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene

C180H272N8O8 — CID 102385487

IUPAC5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene
SMILESCCCCCCCCCCCCOc1ccc2cc1OCCCCCCOc1cc(ccc1OCCCCCCCCCCCC)-c1c3nc(cc4[nH]c(c(C)c4CCCCCC)c(c4nc(cc5[nH]c1c(C)c5CCCCCC)C(CCCCCC)=C4C)-c1ccc(OCCCCCCCCCCCC)c(c1)OCCCCCCOc1cc(ccc1OCCCCCCCCCCCC)-c1c4nc(cc5[nH]c(c(C)c5CCCCCC)c-2c2nc(cc5[nH]c1c(C)c5CCCCCC)C(CCCCCC)=C2C)C(CCCCCC)=C4C)C(CCCCCC)=C3C
InChIInChI=1S/C180H272N8O8/c1-21-33-45-57-61-65-69-73-77-93-117-189-161-113-109-141-125-165(161)193-121-97-81-82-98-122-194-166-126-142(110-114-162(166)190-118-94-78-74-70-66-62-58-46-34-22-2)171-177-137(17)149(105-89-53-41-29-9)157(185-177)131-159-151(107-91-55-43-31-11)139(19)179(187-159)172(180-140(20)152(108-92-56-44-32-12)160(188-180)132-158-150(106-90-54-42-30-10)138(18)178(171)186-158)144-112-116-164(192-120-96-80-76-72-68-64-60-48-36-24-4)168(128-144)196-124-100-84-83-99-123-195-167-127-143(111-115-163(167)191-119-95-79-75-71-67-63-59-47-35-23-3)170-175-135(15)147(103-87-51-39-27-7)155(183-175)129-153-145(101-85-49-37-25-5)133(13)173(181-153)169(141)174-134(14)146(102-86-50-38-26-6)154(182-174)130-156-148(104-88-52-40-28-8)136(16)176(170)184-156/h109-116,125-132,181,184-185,188H,21-108,117-124H2,1-20H3/b153-129-,154-130-,155-129-,156-130-,157-131-,158-132-,159-131-,160-132-,173-169-,174-169+,175-170-,176-170+,177-171-,178-171+,179-172-,180-172+
InChIKeyJTLGGTMTLGZLQB-ZJIPFUIQSA-N
MW2676.20 g/mol
LogP56.49
Rot. Bonds88

About 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene

5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene (PubChem CID 102385487) has the molecular formula C180H272N8O8 and a molecular weight of 2676.20 g/mol. Its IUPAC name is 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene.

Molecular Properties

Compound Name5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene
PubChem CID102385487
Molecular FormulaC180H272N8O8
Molecular Weight2676.20 g/mol
Exact Mass2674.11
IUPAC Name5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene
SMILESCCCCCCCCCCCCOc1ccc2cc1OCCCCCCOc1cc(ccc1OCCCCCCCCCCCC)-c1c3nc(cc4[nH]c(c(C)c4CCCCCC)c(c4nc(cc5[nH]c1c(C)c5CCCCCC)C(CCCCCC)=C4C)-c1ccc(OCCCCCCCCCCCC)c(c1)OCCCCCCOc1cc(ccc1OCCCCCCCCCCCC)-c1c4nc(cc5[nH]c(c(C)c5CCCCCC)c-2c2nc(cc5[nH]c1c(C)c5CCCCCC)C(CCCCCC)=C2C)C(CCCCCC)=C4C)C(CCCCCC)=C3C
InChIInChI=1S/C180H272N8O8/c1-21-33-45-57-61-65-69-73-77-93-117-189-161-113-109-141-125-165(161)193-121-97-81-82-98-122-194-166-126-142(110-114-162(166)190-118-94-78-74-70-66-62-58-46-34-22-2)171-177-137(17)149(105-89-53-41-29-9)157(185-177)131-159-151(107-91-55-43-31-11)139(19)179(187-159)172(180-140(20)152(108-92-56-44-32-12)160(188-180)132-158-150(106-90-54-42-30-10)138(18)178(171)186-158)144-112-116-164(192-120-96-80-76-72-68-64-60-48-36-24-4)168(128-144)196-124-100-84-83-99-123-195-167-127-143(111-115-163(167)191-119-95-79-75-71-67-63-59-47-35-23-3)170-175-135(15)147(103-87-51-39-27-7)155(183-175)129-153-145(101-85-49-37-25-5)133(13)173(181-153)169(141)174-134(14)146(102-86-50-38-26-6)154(182-174)130-156-148(104-88-52-40-28-8)136(16)176(170)184-156/h109-116,125-132,181,184-185,188H,21-108,117-124H2,1-20H3/b153-129-,154-130-,155-129-,156-130-,157-131-,158-132-,159-131-,160-132-,173-169-,174-169+,175-170-,176-170+,177-171-,178-171+,179-172-,180-172+
InChIKeyJTLGGTMTLGZLQB-ZJIPFUIQSA-N
XLogP56.49
TPSA188.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds88
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002676.20
LogP ≤ 556.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene with MolForge

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Related Compounds

5-(3,5-didodecoxyphenyl)-15-[7-[15-(3,5-didodecoxyphenyl)-2,8,12,18-tetradodecyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]-2,8,12,18-tetradodecyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin
CID 101384471
41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene
CID 136835177
3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136756470
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
[4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]methanol
CID 11105070
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10677453
2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101172911
10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
CID 177471691
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene
CID 11205561
45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene
CID 11983119

Frequently Asked Questions

What is the IUPAC name of 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene?
The IUPAC name of 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene (CID 102385487) is 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene.
What is the SMILES notation for 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene?
The canonical SMILES for 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene is CCCCCCCCCCCCOc1ccc2cc1OCCCCCCOc1cc(ccc1OCCCCCCCCCCCC)-c1c3nc(cc4[nH]c(c(C)c4CCCCCC)c(c4nc(cc5[nH]c1c(C)c5CCCCCC)C(CCCCCC)=C4C)-c1ccc(OCCCCCCCCCCCC)c(c1)OCCCCCCOc1cc(ccc1OCCCCCCCCCCCC)-c1c4nc(cc5[nH]c(c(C)c5CCCCCC)c-2c2nc(cc5[nH]c1c(C)c5CCCCCC)C(CCCCCC)=C2C)C(CCCCCC)=C4C)C(CCCCCC)=C3C.
What is the InChIKey of 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene?
The InChIKey is JTLGGTMTLGZLQB-ZJIPFUIQSA-N. The full InChI is InChI=1S/C180H272N8O8/c1-21-33-45-57-61-65-69-73-77-93-117-189-161-113-109-141-125-165(161)193-121-97-81-82-98-122-194-166-126-142(110-114-162(166)190-118-94-78-74-70-66-62-58-46-34-22-2)171-177-137(17)149(105-89-53-41-29-9)157(185-177)131-159-151(107-91-55-43-31-11)139(19)179(187-159)172(180-140(20)152(108-92-56-44-32-12)160(188-180)132-158-150(106-90-54-42-30-10)138(18)178(171)186-158)144-112-116-164(192-120-96-80-76-72-68-64-60-48-36-24-4)168(128-144)196-124-100-84-83-99-123-195-167-127-143(111-115-163(167)191-119-95-79-75-71-67-63-59-47-35-23-3)170-175-135(15)147(103-87-51-39-27-7)155(183-175)129-153-145(101-85-49-37-25-5)133(13)173(181-153)169(141)174-134(14)146(102-86-50-38-26-6)154(182-174)130-156-148(104-88-52-40-28-8)136(16)176(170)184-156/h109-116,125-132,181,184-185,188H,21-108,117-124H2,1-20H3/b153-129-,154-130-,155-129-,156-130-,157-131-,158-132-,159-131-,160-132-,173-169-,174-169+,175-170-,176-170+,177-171-,178-171+,179-172-,180-172+.
What are the key properties of 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene?
5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene has a molecular weight of 2676.20 g/mol, XLogP of 56.49, 88 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16,34,45-tetradodecoxy-23,27,52,56,61,65,76,80-octahexyl-22,28,51,57,60,66,75,81-octamethyl-7,14,36,43-tetraoxa-68,69,70,71,83,84,87,88-octazapentadecacyclo[47.9.9.920,30.12,6.115,19.121,24.126,29.131,35.144,48.150,53.155,58.159,62.164,67.174,77.179,82]octaoctaconta-1(59),2(86),3,5,15,17,19(85),20,22,24,26(83),27,29,31(73),32,34,44,46,48(72),49(67),50,52,54,56,58(70),60,62,64(68),65,74,76,78,80,82(87)-tetratriacontaene is sourced from PubChem (CID 102385487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).