(7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone

C132H108N20O12 — CID 21041969

IUPAC(7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone
SMILESCC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(C)=O)c3nc(c(C#CC#Cc4c5nc(c6c7ccc([nH]7)c(C)c7nc(c(c8ccc4[nH]8)CCC(=O)OC/C=C\COC(=O)CCc4c8nc(c(C)c9ccc([nH]9)c(c9nc(c(C#CC#Cc%10c%11nc(c(CCC(C)=O)c%12ccc([nH]%12)c(-n%12ccnc%12)c%12nc(c(CCC(C)=O)c%13ccc%10[nH]%13)C=C%12)C=C%11)c%10ccc4[nH]%10)C=C9)CCC(=O)OC/C=C/COC(=O)CC6)C=C8)C=C7)C=C5)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C132H108N20O12/c1-77(153)19-23-87-111-47-39-99(139-111)83(100-40-48-112(140-100)88(24-20-78(2)154)120-56-60-124(148-120)131(151-69-67-133-75-151)123-59-55-119(87)147-123)15-7-9-17-85-103-43-51-115(143-103)91-27-63-127(157)161-71-11-13-73-163-129(159)65-29-93-109-37-33-97(137-109)82(6)98-34-38-110(138-98)94(30-66-130(160)164-74-14-12-72-162-128(158)64-28-92(116-52-44-104(85)144-116)108-36-32-96(136-108)81(5)95-31-35-107(91)135-95)118-54-46-106(146-118)86(105-45-53-117(93)145-105)18-10-8-16-84-101-41-49-113(141-101)89(25-21-79(3)155)121-57-61-125(149-121)132(152-70-68-134-76-152)126-62-58-122(150-126)90(26-22-80(4)156)114-50-42-102(84)142-114/h11-14,31-62,67-70,75-76,135,137,139,141,144,146,148,150H,19-30,63-66,71-74H2,1-6H3/b13-11+,14-12-,95-81+,96-81+,97-82+,98-82+,99-83-,100-83+,101-84-,102-84+,103-85-,104-85-,105-86-,106-86-,107-91-,108-92-,109-93-,110-94-,111-87+,112-88+,113-89+,114-90+,115-91+,116-92+,117-93+,118-94+,119-87+,120-88+,121-89+,122-90+,131-123+,131-124-,132-125+,132-126-
InChIKeyDCJALOVQTAVZDY-DERFKDEESA-N
MW2166.44 g/mol
LogP22.17
Rot. Bonds14

About (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone

(7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone (PubChem CID 21041969) has the molecular formula C132H108N20O12 and a molecular weight of 2166.44 g/mol. Its IUPAC name is (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone.

Molecular Properties

Compound Name(7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone
PubChem CID21041969
Molecular FormulaC132H108N20O12
Molecular Weight2166.44 g/mol
Exact Mass2164.85
IUPAC Name(7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone
SMILESCC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(C)=O)c3nc(c(C#CC#Cc4c5nc(c6c7ccc([nH]7)c(C)c7nc(c(c8ccc4[nH]8)CCC(=O)OC/C=C\COC(=O)CCc4c8nc(c(C)c9ccc([nH]9)c(c9nc(c(C#CC#Cc%10c%11nc(c(CCC(C)=O)c%12ccc([nH]%12)c(-n%12ccnc%12)c%12nc(c(CCC(C)=O)c%13ccc%10[nH]%13)C=C%12)C=C%11)c%10ccc4[nH]%10)C=C9)CCC(=O)OC/C=C/COC(=O)CC6)C=C8)C=C7)C=C5)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C132H108N20O12/c1-77(153)19-23-87-111-47-39-99(139-111)83(100-40-48-112(140-100)88(24-20-78(2)154)120-56-60-124(148-120)131(151-69-67-133-75-151)123-59-55-119(87)147-123)15-7-9-17-85-103-43-51-115(143-103)91-27-63-127(157)161-71-11-13-73-163-129(159)65-29-93-109-37-33-97(137-109)82(6)98-34-38-110(138-98)94(30-66-130(160)164-74-14-12-72-162-128(158)64-28-92(116-52-44-104(85)144-116)108-36-32-96(136-108)81(5)95-31-35-107(91)135-95)118-54-46-106(146-118)86(105-45-53-117(93)145-105)18-10-8-16-84-101-41-49-113(141-101)89(25-21-79(3)155)121-57-61-125(149-121)132(152-70-68-134-76-152)126-62-58-122(150-126)90(26-22-80(4)156)114-50-42-102(84)142-114/h11-14,31-62,67-70,75-76,135,137,139,141,144,146,148,150H,19-30,63-66,71-74H2,1-6H3/b13-11+,14-12-,95-81+,96-81+,97-82+,98-82+,99-83-,100-83+,101-84-,102-84+,103-85-,104-85-,105-86-,106-86-,107-91-,108-92-,109-93-,110-94-,111-87+,112-88+,113-89+,114-90+,115-91+,116-92+,117-93+,118-94+,119-87+,120-88+,121-89+,122-90+,131-123+,131-124-,132-125+,132-126-
InChIKeyDCJALOVQTAVZDY-DERFKDEESA-N
XLogP22.17
TPSA438.56 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002166.44
LogP ≤ 522.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone?
The IUPAC name of (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone (CID 21041969) is (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone.
What is the SMILES notation for (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone?
The canonical SMILES for (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone is CC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(C)=O)c3nc(c(C#CC#Cc4c5nc(c6c7ccc([nH]7)c(C)c7nc(c(c8ccc4[nH]8)CCC(=O)OC/C=C\COC(=O)CCc4c8nc(c(C)c9ccc([nH]9)c(c9nc(c(C#CC#Cc%10c%11nc(c(CCC(C)=O)c%12ccc([nH]%12)c(-n%12ccnc%12)c%12nc(c(CCC(C)=O)c%13ccc%10[nH]%13)C=C%12)C=C%11)c%10ccc4[nH]%10)C=C9)CCC(=O)OC/C=C/COC(=O)CC6)C=C8)C=C7)C=C5)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone?
The InChIKey is DCJALOVQTAVZDY-DERFKDEESA-N. The full InChI is InChI=1S/C132H108N20O12/c1-77(153)19-23-87-111-47-39-99(139-111)83(100-40-48-112(140-100)88(24-20-78(2)154)120-56-60-124(148-120)131(151-69-67-133-75-151)123-59-55-119(87)147-123)15-7-9-17-85-103-43-51-115(143-103)91-27-63-127(157)161-71-11-13-73-163-129(159)65-29-93-109-37-33-97(137-109)82(6)98-34-38-110(138-98)94(30-66-130(160)164-74-14-12-72-162-128(158)64-28-92(116-52-44-104(85)144-116)108-36-32-96(136-108)81(5)95-31-35-107(91)135-95)118-54-46-106(146-118)86(105-45-53-117(93)145-105)18-10-8-16-84-101-41-49-113(141-101)89(25-21-79(3)155)121-57-61-125(149-121)132(152-70-68-134-76-152)126-62-58-122(150-126)90(26-22-80(4)156)114-50-42-102(84)142-114/h11-14,31-62,67-70,75-76,135,137,139,141,144,146,148,150H,19-30,63-66,71-74H2,1-6H3/b13-11+,14-12-,95-81+,96-81+,97-82+,98-82+,99-83-,100-83+,101-84-,102-84+,103-85-,104-85-,105-86-,106-86-,107-91-,108-92-,109-93-,110-94-,111-87+,112-88+,113-89+,114-90+,115-91+,116-92+,117-93+,118-94+,119-87+,120-88+,121-89+,122-90+,131-123+,131-124-,132-125+,132-126-.
What are the key properties of (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone?
(7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone has a molecular weight of 2166.44 g/mol, XLogP of 22.17, 14 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,30E)-19,51-bis[4-[15-imidazol-1-yl-10,20-bis(3-oxobutyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-42,64-dimethyl-5,10,28,33-tetraoxa-56,57,58,59,69,70,71,72-octazaundecacyclo[35.9.9.914,24.115,18.120,23.138,41.143,46.147,50.152,55.160,63.165,68]doheptaconta-1(46),7,14(68),15,17,19,21,23(69),24(60),30,37,39,41,43(58),44,47,49,51,53,55,61,63,65(71),66-tetracosaene-4,11,27,34-tetrone is sourced from PubChem (CID 21041969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).