5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin

C172H206N12O12 — CID 102010506

IUPAC5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin
SMILESCC(C)(C)CCOc1cccc(OCCC(C)(C)C)c1-c1c2nc(c(C#Cc3c4nc(c(-c5c(OCCC(C)(C)C)cccc5OCCC(C)(C)C)c5ccc([nH]5)c(C#Cc5c6nc(c(-c7c(OCCC(C)(C)C)cccc7OCCC(C)(C)C)c7ccc(cc8nc(c(-c9c(OCCC(C)(C)C)cccc9OCCC(C)(C)C)c9ccc5[nH]9)C=C8)[nH]7)C=C6)c5nc(c(-c6c(OCCC(C)(C)C)cccc6OCCC(C)(C)C)c6ccc3[nH]6)C=C5)C=C4)c3ccc([nH]3)c(-c3c(OCCC(C)(C)C)cccc3OCCC(C)(C)C)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C172H206N12O12/c1-161(2,3)83-95-185-137-43-37-44-138(186-96-84-162(4,5)6)155(137)149-125-63-55-109(173-125)107-110-56-64-126(174-110)150(156-139(187-97-85-163(7,8)9)45-38-46-140(156)188-98-86-164(10,11)12)130-76-68-118(178-130)113(117-67-75-129(149)177-117)59-61-115-121-71-79-133(181-121)153(159-145(193-103-91-169(25,26)27)51-41-52-146(159)194-104-92-170(28,29)30)135-81-73-123(183-135)116(124-74-82-136(184-124)154(134-80-72-122(115)182-134)160-147(195-105-93-171(31,32)33)53-42-54-148(160)196-106-94-172(34,35)36)62-60-114-119-69-77-131(179-119)151(157-141(189-99-87-165(13,14)15)47-39-48-142(157)190-100-88-166(16,17)18)127-65-57-111(175-127)108-112-58-66-128(176-112)152(132-78-70-120(114)180-132)158-143(191-101-89-167(19,20)21)49-40-50-144(158)192-102-90-168(22,23)24/h37-58,63-82,107-108,173,175,178,180-181,184H,83-106H2,1-36H3/b109-107-,110-107-,111-108-,112-108-,117-113-,118-113-,119-114-,120-114-,121-115-,122-115-,123-116-,124-116-,149-125+,149-129+,150-126+,150-130+,151-127+,151-131+,152-128+,152-132+,153-133+,153-135+,154-134+,154-136+
InChIKeyOBXNPGFVEXPIKH-RJFUZMJMSA-N
MW2633.61 g/mol
LogP45.18
Rot. Bonds42

About 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin

5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin (PubChem CID 102010506) has the molecular formula C172H206N12O12 and a molecular weight of 2633.61 g/mol. Its IUPAC name is 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin
PubChem CID102010506
Molecular FormulaC172H206N12O12
Molecular Weight2633.61 g/mol
Exact Mass2631.59
IUPAC Name5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin
SMILESCC(C)(C)CCOc1cccc(OCCC(C)(C)C)c1-c1c2nc(c(C#Cc3c4nc(c(-c5c(OCCC(C)(C)C)cccc5OCCC(C)(C)C)c5ccc([nH]5)c(C#Cc5c6nc(c(-c7c(OCCC(C)(C)C)cccc7OCCC(C)(C)C)c7ccc(cc8nc(c(-c9c(OCCC(C)(C)C)cccc9OCCC(C)(C)C)c9ccc5[nH]9)C=C8)[nH]7)C=C6)c5nc(c(-c6c(OCCC(C)(C)C)cccc6OCCC(C)(C)C)c6ccc3[nH]6)C=C5)C=C4)c3ccc([nH]3)c(-c3c(OCCC(C)(C)C)cccc3OCCC(C)(C)C)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C172H206N12O12/c1-161(2,3)83-95-185-137-43-37-44-138(186-96-84-162(4,5)6)155(137)149-125-63-55-109(173-125)107-110-56-64-126(174-110)150(156-139(187-97-85-163(7,8)9)45-38-46-140(156)188-98-86-164(10,11)12)130-76-68-118(178-130)113(117-67-75-129(149)177-117)59-61-115-121-71-79-133(181-121)153(159-145(193-103-91-169(25,26)27)51-41-52-146(159)194-104-92-170(28,29)30)135-81-73-123(183-135)116(124-74-82-136(184-124)154(134-80-72-122(115)182-134)160-147(195-105-93-171(31,32)33)53-42-54-148(160)196-106-94-172(34,35)36)62-60-114-119-69-77-131(179-119)151(157-141(189-99-87-165(13,14)15)47-39-48-142(157)190-100-88-166(16,17)18)127-65-57-111(175-127)108-112-58-66-128(176-112)152(132-78-70-120(114)180-132)158-143(191-101-89-167(19,20)21)49-40-50-144(158)192-102-90-168(22,23)24/h37-58,63-82,107-108,173,175,178,180-181,184H,83-106H2,1-36H3/b109-107-,110-107-,111-108-,112-108-,117-113-,118-113-,119-114-,120-114-,121-115-,122-115-,123-116-,124-116-,149-125+,149-129+,150-126+,150-130+,151-127+,151-131+,152-128+,152-132+,153-133+,153-135+,154-134+,154-136+
InChIKeyOBXNPGFVEXPIKH-RJFUZMJMSA-N
XLogP45.18
TPSA282.84 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002633.61
LogP ≤ 545.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin with MolForge

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Related Compounds

5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin
CID 136690897
4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline
CID 137247109
5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 71747612
4-[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazole
CID 122394642
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 56653500
5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102356047
10-[2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-5,15-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 101379279
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 173327875
5-(3,5-ditert-butylphenyl)-15-[3-[2-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]ethoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228762
4-[10,15-bis[4-carboxy-2,6-bis(10-carboxydecoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecoxy)benzoic acid
CID 101141023
5-(3,5-ditert-butylphenyl)-15-[3-[5-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228765

Frequently Asked Questions

What is the IUPAC name of 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin (CID 102010506) is 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin is CC(C)(C)CCOc1cccc(OCCC(C)(C)C)c1-c1c2nc(c(C#Cc3c4nc(c(-c5c(OCCC(C)(C)C)cccc5OCCC(C)(C)C)c5ccc([nH]5)c(C#Cc5c6nc(c(-c7c(OCCC(C)(C)C)cccc7OCCC(C)(C)C)c7ccc(cc8nc(c(-c9c(OCCC(C)(C)C)cccc9OCCC(C)(C)C)c9ccc5[nH]9)C=C8)[nH]7)C=C6)c5nc(c(-c6c(OCCC(C)(C)C)cccc6OCCC(C)(C)C)c6ccc3[nH]6)C=C5)C=C4)c3ccc([nH]3)c(-c3c(OCCC(C)(C)C)cccc3OCCC(C)(C)C)c3nc(cc4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin?
The InChIKey is OBXNPGFVEXPIKH-RJFUZMJMSA-N. The full InChI is InChI=1S/C172H206N12O12/c1-161(2,3)83-95-185-137-43-37-44-138(186-96-84-162(4,5)6)155(137)149-125-63-55-109(173-125)107-110-56-64-126(174-110)150(156-139(187-97-85-163(7,8)9)45-38-46-140(156)188-98-86-164(10,11)12)130-76-68-118(178-130)113(117-67-75-129(149)177-117)59-61-115-121-71-79-133(181-121)153(159-145(193-103-91-169(25,26)27)51-41-52-146(159)194-104-92-170(28,29)30)135-81-73-123(183-135)116(124-74-82-136(184-124)154(134-80-72-122(115)182-134)160-147(195-105-93-171(31,32)33)53-42-54-148(160)196-106-94-172(34,35)36)62-60-114-119-69-77-131(179-119)151(157-141(189-99-87-165(13,14)15)47-39-48-142(157)190-100-88-166(16,17)18)127-65-57-111(175-127)108-112-58-66-128(176-112)152(132-78-70-120(114)180-132)158-143(191-101-89-167(19,20)21)49-40-50-144(158)192-102-90-168(22,23)24/h37-58,63-82,107-108,173,175,178,180-181,184H,83-106H2,1-36H3/b109-107-,110-107-,111-108-,112-108-,117-113-,118-113-,119-114-,120-114-,121-115-,122-115-,123-116-,124-116-,149-125+,149-129+,150-126+,150-130+,151-127+,151-131+,152-128+,152-132+,153-133+,153-135+,154-134+,154-136+.
What are the key properties of 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin?
5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin has a molecular weight of 2633.61 g/mol, XLogP of 45.18, 42 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 102010506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).