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

C142H164N10O2S2 — CID 101029038

IUPAC3-[[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
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(NC(=O)CCSSCCC(=O)Nc6ccc(-c7c8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc([nH]9)c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C142H164N10O2S2/c1-131(2,3)91-65-85(66-92(77-91)132(4,5)6)125-109-49-45-105(145-109)123(106-46-50-110(146-106)126(86-67-93(133(7,8)9)78-94(68-86)134(10,11)12)114-54-58-118(150-114)129(117-57-53-113(125)149-117)89-73-99(139(25,26)27)81-100(74-89)140(28,29)30)83-37-41-103(42-38-83)143-121(153)61-63-155-156-64-62-122(154)144-104-43-39-84(40-44-104)124-107-47-51-111(147-107)127(87-69-95(135(13,14)15)79-96(70-87)136(16,17)18)115-55-59-119(151-115)130(90-75-101(141(31,32)33)82-102(76-90)142(34,35)36)120-60-56-116(152-120)128(112-52-48-108(124)148-112)88-71-97(137(19,20)21)80-98(72-88)138(22,23)24/h37-60,65-82,145,147,150,152H,61-64H2,1-36H3,(H,143,153)(H,144,154)/b123-105-,123-106-,124-107-,124-108-,125-109-,125-113-,126-110-,126-114-,127-111-,127-115-,128-112-,128-116-,129-117-,129-118-,130-119-,130-120-
InChIKeyRJWHOCAZPXUSHF-SENWQNMWSA-N
MW2107.08 g/mol
LogP39.27
Rot. Bonds17

About 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

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 (PubChem CID 101029038) has the molecular formula C142H164N10O2S2 and a molecular weight of 2107.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID101029038
Molecular FormulaC142H164N10O2S2
Molecular Weight2107.08 g/mol
Exact Mass2105.25
IUPAC Name3-[[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
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(NC(=O)CCSSCCC(=O)Nc6ccc(-c7c8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc([nH]9)c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C142H164N10O2S2/c1-131(2,3)91-65-85(66-92(77-91)132(4,5)6)125-109-49-45-105(145-109)123(106-46-50-110(146-106)126(86-67-93(133(7,8)9)78-94(68-86)134(10,11)12)114-54-58-118(150-114)129(117-57-53-113(125)149-117)89-73-99(139(25,26)27)81-100(74-89)140(28,29)30)83-37-41-103(42-38-83)143-121(153)61-63-155-156-64-62-122(154)144-104-43-39-84(40-44-104)124-107-47-51-111(147-107)127(87-69-95(135(13,14)15)79-96(70-87)136(16,17)18)115-55-59-119(151-115)130(90-75-101(141(31,32)33)82-102(76-90)142(34,35)36)120-60-56-116(152-120)128(112-52-48-108(124)148-112)88-71-97(137(19,20)21)80-98(72-88)138(22,23)24/h37-60,65-82,145,147,150,152H,61-64H2,1-36H3,(H,143,153)(H,144,154)/b123-105-,123-106-,124-107-,124-108-,125-109-,125-113-,126-110-,126-114-,127-111-,127-115-,128-112-,128-116-,129-117-,129-118-,130-119-,130-120-
InChIKeyRJWHOCAZPXUSHF-SENWQNMWSA-N
XLogP39.27
TPSA172.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002107.08
LogP ≤ 539.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide
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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
8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 135542396
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
N-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]dodecanamide
CID 135978112
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
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
CID 102263484
CID 102263484
4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide
CID 10887120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(NC(=O)CCSSCCC(=O)Nc6ccc(-c7c8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc([nH]9)c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is RJWHOCAZPXUSHF-SENWQNMWSA-N. The full InChI is InChI=1S/C142H164N10O2S2/c1-131(2,3)91-65-85(66-92(77-91)132(4,5)6)125-109-49-45-105(145-109)123(106-46-50-110(146-106)126(86-67-93(133(7,8)9)78-94(68-86)134(10,11)12)114-54-58-118(150-114)129(117-57-53-113(125)149-117)89-73-99(139(25,26)27)81-100(74-89)140(28,29)30)83-37-41-103(42-38-83)143-121(153)61-63-155-156-64-62-122(154)144-104-43-39-84(40-44-104)124-107-47-51-111(147-107)127(87-69-95(135(13,14)15)79-96(70-87)136(16,17)18)115-55-59-119(151-115)130(90-75-101(141(31,32)33)82-102(76-90)142(34,35)36)120-60-56-116(152-120)128(112-52-48-108(124)148-112)88-71-97(137(19,20)21)80-98(72-88)138(22,23)24/h37-60,65-82,145,147,150,152H,61-64H2,1-36H3,(H,143,153)(H,144,154)/b123-105-,123-106-,124-107-,124-108-,125-109-,125-113-,126-110-,126-114-,127-111-,127-115-,128-112-,128-116-,129-117-,129-118-,130-119-,130-120-.
What are the key properties of 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?
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 has a molecular weight of 2107.08 g/mol, XLogP of 39.27, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101029038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).