2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin

C156H134N12O8 — CID 86582999

IUPAC2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin
SMILESCCCCOc1cc(C2=C(c3ccc(C#Cc4ccncc4)c(OCCCC)c3)c3cc4[nH]c(cc5nc(cc6[nH]c(cc2n3)c(-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c6-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)C(c2ccc(C#Cc3ccncc3)c(OCCCC)c2)=C5c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c(-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c4-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)ccc1C#Cc1ccncc1
InChIInChI=1S/C156H134N12O8/c1-9-17-89-169-141-97-125(49-41-117(141)33-25-109-57-73-157-74-58-109)149-133-105-135-151(127-51-43-119(143(99-127)171-91-19-11-3)35-27-111-61-77-159-78-62-111)153(129-53-45-121(145(101-129)173-93-21-13-5)37-29-113-65-81-161-82-66-113)137(166-135)107-139-155(131-55-47-123(147(103-131)175-95-23-15-7)39-31-115-69-85-163-86-70-115)156(132-56-48-124(148(104-132)176-96-24-16-8)40-32-116-71-87-164-88-72-116)140(168-139)108-138-154(130-54-46-122(146(102-130)174-94-22-14-6)38-30-114-67-83-162-84-68-114)152(128-52-44-120(144(100-128)172-92-20-12-4)36-28-112-63-79-160-80-64-112)136(167-138)106-134(165-133)150(149)126-50-42-118(142(98-126)170-90-18-10-2)34-26-110-59-75-158-76-60-110/h41-88,97-108,165,168H,9-24,89-96H2,1-8H3/b133-105-,134-106-,135-105-,136-106-,137-107-,138-108-,139-107-,140-108-
InChIKeyKHDVFAYUEWXRGE-HTTOQHAMSA-N
MW2304.86 g/mol
LogP32.79
Rot. Bonds40

About 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin

2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin (PubChem CID 86582999) has the molecular formula C156H134N12O8 and a molecular weight of 2304.86 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin
PubChem CID86582999
Molecular FormulaC156H134N12O8
Molecular Weight2304.86 g/mol
Exact Mass2303.04
IUPAC Name2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin
SMILESCCCCOc1cc(C2=C(c3ccc(C#Cc4ccncc4)c(OCCCC)c3)c3cc4[nH]c(cc5nc(cc6[nH]c(cc2n3)c(-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c6-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)C(c2ccc(C#Cc3ccncc3)c(OCCCC)c2)=C5c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c(-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c4-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)ccc1C#Cc1ccncc1
InChIInChI=1S/C156H134N12O8/c1-9-17-89-169-141-97-125(49-41-117(141)33-25-109-57-73-157-74-58-109)149-133-105-135-151(127-51-43-119(143(99-127)171-91-19-11-3)35-27-111-61-77-159-78-62-111)153(129-53-45-121(145(101-129)173-93-21-13-5)37-29-113-65-81-161-82-66-113)137(166-135)107-139-155(131-55-47-123(147(103-131)175-95-23-15-7)39-31-115-69-85-163-86-70-115)156(132-56-48-124(148(104-132)176-96-24-16-8)40-32-116-71-87-164-88-72-116)140(168-139)108-138-154(130-54-46-122(146(102-130)174-94-22-14-6)38-30-114-67-83-162-84-68-114)152(128-52-44-120(144(100-128)172-92-20-12-4)36-28-112-63-79-160-80-64-112)136(167-138)106-134(165-133)150(149)126-50-42-118(142(98-126)170-90-18-10-2)34-26-110-59-75-158-76-60-110/h41-88,97-108,165,168H,9-24,89-96H2,1-8H3/b133-105-,134-106-,135-105-,136-106-,137-107-,138-108-,139-107-,140-108-
InChIKeyKHDVFAYUEWXRGE-HTTOQHAMSA-N
XLogP32.79
TPSA234.32 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002304.86
LogP ≤ 532.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin (CID 86582999) is 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin is CCCCOc1cc(C2=C(c3ccc(C#Cc4ccncc4)c(OCCCC)c3)c3cc4[nH]c(cc5nc(cc6[nH]c(cc2n3)c(-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c6-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)C(c2ccc(C#Cc3ccncc3)c(OCCCC)c2)=C5c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c(-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)c4-c2ccc(C#Cc3ccncc3)c(OCCCC)c2)ccc1C#Cc1ccncc1.
What is the InChIKey of 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin?
The InChIKey is KHDVFAYUEWXRGE-HTTOQHAMSA-N. The full InChI is InChI=1S/C156H134N12O8/c1-9-17-89-169-141-97-125(49-41-117(141)33-25-109-57-73-157-74-58-109)149-133-105-135-151(127-51-43-119(143(99-127)171-91-19-11-3)35-27-111-61-77-159-78-62-111)153(129-53-45-121(145(101-129)173-93-21-13-5)37-29-113-65-81-161-82-66-113)137(166-135)107-139-155(131-55-47-123(147(103-131)175-95-23-15-7)39-31-115-69-85-163-86-70-115)156(132-56-48-124(148(104-132)176-96-24-16-8)40-32-116-71-87-164-88-72-116)140(168-139)108-138-154(130-54-46-122(146(102-130)174-94-22-14-6)38-30-114-67-83-162-84-68-114)152(128-52-44-120(144(100-128)172-92-20-12-4)36-28-112-63-79-160-80-64-112)136(167-138)106-134(165-133)150(149)126-50-42-118(142(98-126)170-90-18-10-2)34-26-110-59-75-158-76-60-110/h41-88,97-108,165,168H,9-24,89-96H2,1-8H3/b133-105-,134-106-,135-105-,136-106-,137-107-,138-108-,139-107-,140-108-.
What are the key properties of 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin?
2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin has a molecular weight of 2304.86 g/mol, XLogP of 32.79, 40 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octakis[3-butoxy-4-(2-pyridin-4-ylethynyl)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 86582999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).