5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin

C198H338N4O11 — CID 91104803

IUPAC5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESC=CCCOCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)c3ccc([nH]3)C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)=c3ccc([nH]3)=C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)c3ccc2[nH]3)cc1
InChIInChI=1S/C198H338N4O11/c1-11-21-31-40-49-58-67-76-85-94-103-112-121-134-158-205-186-167-174(168-187(206-159-135-122-113-104-95-86-77-68-59-50-41-32-22-12-2)196(186)211-164-140-127-118-109-100-91-82-73-64-55-46-37-27-17-7)193-180-149-147-178(199-180)192(173-143-145-177(146-144-173)204-157-133-131-130-132-156-203-155-30-20-10)179-148-150-181(200-179)194(175-169-188(207-160-136-123-114-105-96-87-78-69-60-51-42-33-23-13-3)197(212-165-141-128-119-110-101-92-83-74-65-56-47-38-28-18-8)189(170-175)208-161-137-124-115-106-97-88-79-70-61-52-43-34-24-14-4)183-152-154-185(202-183)195(184-153-151-182(193)201-184)176-171-190(209-162-138-125-116-107-98-89-80-71-62-53-44-35-25-15-5)198(213-166-142-129-120-111-102-93-84-75-66-57-48-39-29-19-9)191(172-176)210-163-139-126-117-108-99-90-81-72-63-54-45-36-26-16-6/h20,143-154,167-172,199-202H,10-19,21-142,155-166H2,1-9H3
InChIKeyPAXSRVPSSXZGER-UHFFFAOYSA-N
MW2950.90 g/mol
LogP61.57
Rot. Bonds159

About 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin

5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91104803) has the molecular formula C198H338N4O11 and a molecular weight of 2950.90 g/mol. Its IUPAC name is 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91104803
Molecular FormulaC198H338N4O11
Molecular Weight2950.90 g/mol
Exact Mass2948.60
IUPAC Name5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESC=CCCOCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)c3ccc([nH]3)C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)=c3ccc([nH]3)=C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)c3ccc2[nH]3)cc1
InChIInChI=1S/C198H338N4O11/c1-11-21-31-40-49-58-67-76-85-94-103-112-121-134-158-205-186-167-174(168-187(206-159-135-122-113-104-95-86-77-68-59-50-41-32-22-12-2)196(186)211-164-140-127-118-109-100-91-82-73-64-55-46-37-27-17-7)193-180-149-147-178(199-180)192(173-143-145-177(146-144-173)204-157-133-131-130-132-156-203-155-30-20-10)179-148-150-181(200-179)194(175-169-188(207-160-136-123-114-105-96-87-78-69-60-51-42-33-23-13-3)197(212-165-141-128-119-110-101-92-83-74-65-56-47-38-28-18-8)189(170-175)208-161-137-124-115-106-97-88-79-70-61-52-43-34-24-14-4)183-152-154-185(202-183)195(184-153-151-182(193)201-184)176-171-190(209-162-138-125-116-107-98-89-80-71-62-53-44-35-25-15-5)198(213-166-142-129-120-111-102-93-84-75-66-57-48-39-29-19-9)191(172-176)210-163-139-126-117-108-99-90-81-72-63-54-45-36-26-16-6/h20,143-154,167-172,199-202H,10-19,21-142,155-166H2,1-9H3
InChIKeyPAXSRVPSSXZGER-UHFFFAOYSA-N
XLogP61.57
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds159
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002950.90
LogP ≤ 561.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol
CID 91595259
trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 162194535
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
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
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5,10,15,20-tetrakis(2-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91023938
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin (CID 91104803) is 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin is C=CCCOCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)c3ccc([nH]3)C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)=c3ccc([nH]3)=C(c3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)c3ccc2[nH]3)cc1.
What is the InChIKey of 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is PAXSRVPSSXZGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C198H338N4O11/c1-11-21-31-40-49-58-67-76-85-94-103-112-121-134-158-205-186-167-174(168-187(206-159-135-122-113-104-95-86-77-68-59-50-41-32-22-12-2)196(186)211-164-140-127-118-109-100-91-82-73-64-55-46-37-27-17-7)193-180-149-147-178(199-180)192(173-143-145-177(146-144-173)204-157-133-131-130-132-156-203-155-30-20-10)179-148-150-181(200-179)194(175-169-188(207-160-136-123-114-105-96-87-78-69-60-51-42-33-23-13-3)197(212-165-141-128-119-110-101-92-83-74-65-56-47-38-28-18-8)189(170-175)208-161-137-124-115-106-97-88-79-70-61-52-43-34-24-14-4)183-152-154-185(202-183)195(184-153-151-182(193)201-184)176-171-190(209-162-138-125-116-107-98-89-80-71-62-53-44-35-25-15-5)198(213-166-142-129-120-111-102-93-84-75-66-57-48-39-29-19-9)191(172-176)210-163-139-126-117-108-99-90-81-72-63-54-45-36-26-16-6/h20,143-154,167-172,199-202H,10-19,21-142,155-166H2,1-9H3.
What are the key properties of 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 2950.90 g/mol, XLogP of 61.57, 159 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91104803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).