[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate

C166H214N10O4 — CID 139252491

IUPAC[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
SMILESCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCC)c3ccc([nH]3)c(-c3ccc(COC(=O)c4ccc(N5C[C@@H]6[C@H](C5)[C@H](/C=C/[C@H]5C[C@@H](/C=C/c7ccccc7)[C@H]7CN(c8ccc(C(=O)OCc9ccc(-c%10c%11nc(c(CCCCCCCCCCC)c%12ccc([nH]%12)c(CCCCCCCCCCC)c%12nc(c(CCCCCCCCCCC)c%13ccc%10[nH]%13)C=C%12)C=C%11)cc9)cc8)C[C@H]75)C[C@@H]6/C=C/c5ccccc5)cc4)cc3)c3nc(c(CCCCCCCCCCC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C166H214N10O4/c1-7-13-19-25-31-37-43-49-61-71-137-147-99-103-151(167-147)139(73-63-51-45-39-33-27-21-15-9-3)155-107-111-159(171-155)163(160-112-108-156(172-160)140(152-104-100-148(137)168-152)74-64-52-46-40-34-28-22-16-10-4)127-83-79-125(80-84-127)121-179-165(177)129-91-95-135(96-92-129)175-117-143-131(87-77-123-67-57-55-58-68-123)115-133(145(143)119-175)89-90-134-116-132(88-78-124-69-59-56-60-70-124)144-118-176(120-146(134)144)136-97-93-130(94-98-136)166(178)180-122-126-81-85-128(86-82-126)164-161-113-109-157(173-161)141(75-65-53-47-41-35-29-23-17-11-5)153-105-101-149(169-153)138(72-62-50-44-38-32-26-20-14-8-2)150-102-106-154(170-150)142(158-110-114-162(164)174-158)76-66-54-48-42-36-30-24-18-12-6/h55-60,67-70,77-114,131-134,143-146,167,169,172,174H,7-54,61-66,71-76,115-122H2,1-6H3/b87-77+,88-78+,90-89+,147-137-,148-137-,149-138-,150-138-,151-139-,152-140-,153-141-,154-142-,155-139-,156-140-,157-141-,158-142-,163-159-,163-160-,164-161-,164-162-/t131-,132+,133+,134-,143-,144+,145+,146-
InChIKeyOPGPNUAYEWRNLT-DLHJHTFLSA-N
MW2413.60 g/mol
LogP46.17
Rot. Bonds76

About [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate

[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate (PubChem CID 139252491) has the molecular formula C166H214N10O4 and a molecular weight of 2413.60 g/mol. Its IUPAC name is [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Name[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
PubChem CID139252491
Molecular FormulaC166H214N10O4
Molecular Weight2413.60 g/mol
Exact Mass2411.68
IUPAC Name[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
SMILESCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCC)c3ccc([nH]3)c(-c3ccc(COC(=O)c4ccc(N5C[C@@H]6[C@H](C5)[C@H](/C=C/[C@H]5C[C@@H](/C=C/c7ccccc7)[C@H]7CN(c8ccc(C(=O)OCc9ccc(-c%10c%11nc(c(CCCCCCCCCCC)c%12ccc([nH]%12)c(CCCCCCCCCCC)c%12nc(c(CCCCCCCCCCC)c%13ccc%10[nH]%13)C=C%12)C=C%11)cc9)cc8)C[C@H]75)C[C@@H]6/C=C/c5ccccc5)cc4)cc3)c3nc(c(CCCCCCCCCCC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C166H214N10O4/c1-7-13-19-25-31-37-43-49-61-71-137-147-99-103-151(167-147)139(73-63-51-45-39-33-27-21-15-9-3)155-107-111-159(171-155)163(160-112-108-156(172-160)140(152-104-100-148(137)168-152)74-64-52-46-40-34-28-22-16-10-4)127-83-79-125(80-84-127)121-179-165(177)129-91-95-135(96-92-129)175-117-143-131(87-77-123-67-57-55-58-68-123)115-133(145(143)119-175)89-90-134-116-132(88-78-124-69-59-56-60-70-124)144-118-176(120-146(134)144)136-97-93-130(94-98-136)166(178)180-122-126-81-85-128(86-82-126)164-161-113-109-157(173-161)141(75-65-53-47-41-35-29-23-17-11-5)153-105-101-149(169-153)138(72-62-50-44-38-32-26-20-14-8-2)150-102-106-154(170-150)142(158-110-114-162(164)174-158)76-66-54-48-42-36-30-24-18-12-6/h55-60,67-70,77-114,131-134,143-146,167,169,172,174H,7-54,61-66,71-76,115-122H2,1-6H3/b87-77+,88-78+,90-89+,147-137-,148-137-,149-138-,150-138-,151-139-,152-140-,153-141-,154-142-,155-139-,156-140-,157-141-,158-142-,163-159-,163-160-,164-161-,164-162-/t131-,132+,133+,134-,143-,144+,145+,146-
InChIKeyOPGPNUAYEWRNLT-DLHJHTFLSA-N
XLogP46.17
TPSA173.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds76
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002413.60
LogP ≤ 546.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?
The IUPAC name of [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate (CID 139252491) is [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate.
What is the SMILES notation for [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?
The canonical SMILES for [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate is CCCCCCCCCCCc1c2nc(c(CCCCCCCCCCC)c3ccc([nH]3)c(-c3ccc(COC(=O)c4ccc(N5C[C@@H]6[C@H](C5)[C@H](/C=C/[C@H]5C[C@@H](/C=C/c7ccccc7)[C@H]7CN(c8ccc(C(=O)OCc9ccc(-c%10c%11nc(c(CCCCCCCCCCC)c%12ccc([nH]%12)c(CCCCCCCCCCC)c%12nc(c(CCCCCCCCCCC)c%13ccc%10[nH]%13)C=C%12)C=C%11)cc9)cc8)C[C@H]75)C[C@@H]6/C=C/c5ccccc5)cc4)cc3)c3nc(c(CCCCCCCCCCC)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?
The InChIKey is OPGPNUAYEWRNLT-DLHJHTFLSA-N. The full InChI is InChI=1S/C166H214N10O4/c1-7-13-19-25-31-37-43-49-61-71-137-147-99-103-151(167-147)139(73-63-51-45-39-33-27-21-15-9-3)155-107-111-159(171-155)163(160-112-108-156(172-160)140(152-104-100-148(137)168-152)74-64-52-46-40-34-28-22-16-10-4)127-83-79-125(80-84-127)121-179-165(177)129-91-95-135(96-92-129)175-117-143-131(87-77-123-67-57-55-58-68-123)115-133(145(143)119-175)89-90-134-116-132(88-78-124-69-59-56-60-70-124)144-118-176(120-146(134)144)136-97-93-130(94-98-136)166(178)180-122-126-81-85-128(86-82-126)164-161-113-109-157(173-161)141(75-65-53-47-41-35-29-23-17-11-5)153-105-101-149(169-153)138(72-62-50-44-38-32-26-20-14-8-2)150-102-106-154(170-150)142(158-110-114-162(164)174-158)76-66-54-48-42-36-30-24-18-12-6/h55-60,67-70,77-114,131-134,143-146,167,169,172,174H,7-54,61-66,71-76,115-122H2,1-6H3/b87-77+,88-78+,90-89+,147-137-,148-137-,149-138-,150-138-,151-139-,152-140-,153-141-,154-142-,155-139-,156-140-,157-141-,158-142-,163-159-,163-160-,164-161-,164-162-/t131-,132+,133+,134-,143-,144+,145+,146-.
What are the key properties of [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?
[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate has a molecular weight of 2413.60 g/mol, XLogP of 46.17, 76 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl 4-[(3aR,4S,6R,6aS)-6-[(E)-2-[(3aS,4R,6S,6aR)-4-[(E)-2-phenylethenyl]-2-[4-[[4-[10,15,20-tri(undecyl)-21,23-dihydroporphyrin-5-yl]phenyl]methoxycarbonyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-6-yl]ethenyl]-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 139252491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).