ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate

C140H122N10O10S4 — CID 101180420

IUPACethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc1)S2
InChIInChI=1S/C140H122N10O10S4/c1-15-155-123(153)81-159-135-117-75-93(139(9,10)11)76-118(135)162-114-72-92(138(6,7)8)74-116(134(114)158-80-122(152)142-96-53-49-90(50-54-96)132-111-69-65-107(149-111)129(87-43-31-21-32-44-87)103-61-57-99(145-103)126(84-37-25-18-26-38-84)100-58-62-104(146-100)130(88-45-33-22-34-46-88)108-66-70-112(132)150-108)164-120-78-94(140(12,13)14)77-119(136(120)160-82-124(154)156-16-2)163-115-73-91(137(3,4)5)71-113(161-117)133(115)157-79-121(151)141-95-51-47-89(48-52-95)131-109-67-63-105(147-109)127(85-39-27-19-28-40-85)101-59-55-97(143-101)125(83-35-23-17-24-36-83)98-56-60-102(144-98)128(86-41-29-20-30-42-86)106-64-68-110(131)148-106/h17-78,143,145,148,150H,15-16,79-82H2,1-14H3,(H,141,151)(H,142,152)/b125-97-,125-98-,126-99-,126-100-,127-101-,127-105-,128-102-,128-106-,129-103-,129-107-,130-104-,130-108-,131-109-,131-110-,132-111-,132-112-
InChIKeyVYCKNKWUHONEOT-BOLUGFSZSA-N
MW2232.84 g/mol
LogP34.99
Rot. Bonds24

About ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate

ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate (PubChem CID 101180420) has the molecular formula C140H122N10O10S4 and a molecular weight of 2232.84 g/mol. Its IUPAC name is ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
PubChem CID101180420
Molecular FormulaC140H122N10O10S4
Molecular Weight2232.84 g/mol
Exact Mass2230.82
IUPAC Nameethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc1)S2
InChIInChI=1S/C140H122N10O10S4/c1-15-155-123(153)81-159-135-117-75-93(139(9,10)11)76-118(135)162-114-72-92(138(6,7)8)74-116(134(114)158-80-122(152)142-96-53-49-90(50-54-96)132-111-69-65-107(149-111)129(87-43-31-21-32-44-87)103-61-57-99(145-103)126(84-37-25-18-26-38-84)100-58-62-104(146-100)130(88-45-33-22-34-46-88)108-66-70-112(132)150-108)164-120-78-94(140(12,13)14)77-119(136(120)160-82-124(154)156-16-2)163-115-73-91(137(3,4)5)71-113(161-117)133(115)157-79-121(151)141-95-51-47-89(48-52-95)131-109-67-63-105(147-109)127(85-39-27-19-28-40-85)101-59-55-97(143-101)125(83-35-23-17-24-36-83)98-56-60-102(144-98)128(86-41-29-20-30-42-86)106-64-68-110(131)148-106/h17-78,143,145,148,150H,15-16,79-82H2,1-14H3,(H,141,151)(H,142,152)/b125-97-,125-98-,126-99-,126-100-,127-101-,127-105-,128-102-,128-106-,129-103-,129-107-,130-104-,130-108-,131-109-,131-110-,132-111-,132-112-
InChIKeyVYCKNKWUHONEOT-BOLUGFSZSA-N
XLogP34.99
TPSA262.44 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002232.84
LogP ≤ 534.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate
CID 136805897
2-amino-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]acetamide
CID 136884117
3-[[3-oxo-3-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propyl]disulfanyl]-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]propanamide
CID 101029038
ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
CID 101405265
4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-oxo-4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]-N-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide
CID 102152812
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
2-[carboxymethyl-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetic acid
CID 136805905
ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
CID 102393326
4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid
CID 102386285
N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 136810655
N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
CID 136826487
ethyl 2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)acetate
CID 136810706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate (CID 101180420) is ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate is CCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc1)S2.
What is the InChIKey of ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate?
The InChIKey is VYCKNKWUHONEOT-BOLUGFSZSA-N. The full InChI is InChI=1S/C140H122N10O10S4/c1-15-155-123(153)81-159-135-117-75-93(139(9,10)11)76-118(135)162-114-72-92(138(6,7)8)74-116(134(114)158-80-122(152)142-96-53-49-90(50-54-96)132-111-69-65-107(149-111)129(87-43-31-21-32-44-87)103-61-57-99(145-103)126(84-37-25-18-26-38-84)100-58-62-104(146-100)130(88-45-33-22-34-46-88)108-66-70-112(132)150-108)164-120-78-94(140(12,13)14)77-119(136(120)160-82-124(154)156-16-2)163-115-73-91(137(3,4)5)71-113(161-117)133(115)157-79-121(151)141-95-51-47-89(48-52-95)131-109-67-63-105(147-109)127(85-39-27-19-28-40-85)101-59-55-97(143-101)125(83-35-23-17-24-36-83)98-56-60-102(144-98)128(86-41-29-20-30-42-86)106-64-68-110(131)148-106/h17-78,143,145,148,150H,15-16,79-82H2,1-14H3,(H,141,151)(H,142,152)/b125-97-,125-98-,126-99-,126-100-,127-101-,127-105-,128-102-,128-106-,129-103-,129-107-,130-104-,130-108-,131-109-,131-110-,132-111-,132-112-.
What are the key properties of ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate?
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate has a molecular weight of 2232.84 g/mol, XLogP of 34.99, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate is sourced from PubChem (CID 101180420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).