5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin

C176H292N4O12 — CID 87211806

IUPAC5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin
SMILESCCCCCCCCCCCOc1cc(/C2=C3\C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC2=N3)cc(OCCCCCCCCCCC)c1OCCCCCCCCCCC
InChIInChI=1S/C176H292N4O12/c1-13-25-37-49-61-73-85-97-109-129-181-161-141-149(142-162(182-130-110-98-86-74-62-50-38-26-14-2)173(161)189-137-117-105-93-81-69-57-45-33-21-9)169-153-121-123-155(177-153)170(150-143-163(183-131-111-99-87-75-63-51-39-27-15-3)174(190-138-118-106-94-82-70-58-46-34-22-10)164(144-150)184-132-112-100-88-76-64-52-40-28-16-4)157-125-127-159(179-157)172(152-147-167(187-135-115-103-91-79-67-55-43-31-19-7)176(192-140-120-108-96-84-72-60-48-36-24-12)168(148-152)188-136-116-104-92-80-68-56-44-32-20-8)160-128-126-158(180-160)171(156-124-122-154(169)178-156)151-145-165(185-133-113-101-89-77-65-53-41-29-17-5)175(191-139-119-107-95-83-71-59-47-35-23-11)166(146-151)186-134-114-102-90-78-66-54-42-30-18-6/h121-128,141-148H,13-120,129-140H2,1-12H3/b169-153-,169-154-,170-155-,170-157-,171-156-,171-158-,172-159-,172-160-
InChIKeyVUEAPYWAXIWYGE-UGYIBUDRSA-N
MW2656.29 g/mol
LogP56.60
Rot. Bonds136

About 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin

5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin (PubChem CID 87211806) has the molecular formula C176H292N4O12 and a molecular weight of 2656.29 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin
PubChem CID87211806
Molecular FormulaC176H292N4O12
Molecular Weight2656.29 g/mol
Exact Mass2654.24
IUPAC Name5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin
SMILESCCCCCCCCCCCOc1cc(/C2=C3\C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC2=N3)cc(OCCCCCCCCCCC)c1OCCCCCCCCCCC
InChIInChI=1S/C176H292N4O12/c1-13-25-37-49-61-73-85-97-109-129-181-161-141-149(142-162(182-130-110-98-86-74-62-50-38-26-14-2)173(161)189-137-117-105-93-81-69-57-45-33-21-9)169-153-121-123-155(177-153)170(150-143-163(183-131-111-99-87-75-63-51-39-27-15-3)174(190-138-118-106-94-82-70-58-46-34-22-10)164(144-150)184-132-112-100-88-76-64-52-40-28-16-4)157-125-127-159(179-157)172(152-147-167(187-135-115-103-91-79-67-55-43-31-19-7)176(192-140-120-108-96-84-72-60-48-36-24-12)168(148-152)188-136-116-104-92-80-68-56-44-32-20-8)160-128-126-158(180-160)171(156-124-122-154(169)178-156)151-145-165(185-133-113-101-89-77-65-53-41-29-17-5)175(191-139-119-107-95-83-71-59-47-35-23-11)166(146-151)186-134-114-102-90-78-66-54-42-30-18-6/h121-128,141-148H,13-120,129-140H2,1-12H3/b169-153-,169-154-,170-155-,170-157-,171-156-,171-158-,172-159-,172-160-
InChIKeyVUEAPYWAXIWYGE-UGYIBUDRSA-N
XLogP56.60
TPSA160.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds136
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002656.29
LogP ≤ 556.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene
CID 177485690
5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin
CID 87302977
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride
CID 173013130
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 102287584
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin?
The IUPAC name of 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin (CID 87211806) is 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin is CCCCCCCCCCCOc1cc(/C2=C3\C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC(=N3)/C(c3cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c3)=C3/C=CC2=N3)cc(OCCCCCCCCCCC)c1OCCCCCCCCCCC.
What is the InChIKey of 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin?
The InChIKey is VUEAPYWAXIWYGE-UGYIBUDRSA-N. The full InChI is InChI=1S/C176H292N4O12/c1-13-25-37-49-61-73-85-97-109-129-181-161-141-149(142-162(182-130-110-98-86-74-62-50-38-26-14-2)173(161)189-137-117-105-93-81-69-57-45-33-21-9)169-153-121-123-155(177-153)170(150-143-163(183-131-111-99-87-75-63-51-39-27-15-3)174(190-138-118-106-94-82-70-58-46-34-22-10)164(144-150)184-132-112-100-88-76-64-52-40-28-16-4)157-125-127-159(179-157)172(152-147-167(187-135-115-103-91-79-67-55-43-31-19-7)176(192-140-120-108-96-84-72-60-48-36-24-12)168(148-152)188-136-116-104-92-80-68-56-44-32-20-8)160-128-126-158(180-160)171(156-124-122-154(169)178-156)151-145-165(185-133-113-101-89-77-65-53-41-29-17-5)175(191-139-119-107-95-83-71-59-47-35-23-11)166(146-151)186-134-114-102-90-78-66-54-42-30-18-6/h121-128,141-148H,13-120,129-140H2,1-12H3/b169-153-,169-154-,170-155-,170-157-,171-156-,171-158-,172-159-,172-160-.
What are the key properties of 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin?
5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin has a molecular weight of 2656.29 g/mol, XLogP of 56.60, 136 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin is sourced from PubChem (CID 87211806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).