5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin

C100H118N12O4 — CID 101476899

IUPAC5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc(OCCCCCCCCCCc3cnccn3)cc1)c1ccc([nH]1)c(-c1ccc(OCCCCCCCCCCc3cnccn3)cc1)c1nc(c(-c3ccc(OCCCCCCCCCCc4cnccn4)cc3)c3ccc([nH]3)c2-c2ccc(OCCCCCCCCCCc3cnccn3)cc2)C=C1
InChIInChI=1S/C100H118N12O4/c1(9-17-25-33-81-73-101-61-65-105-81)5-13-21-29-69-113-85-45-37-77(38-46-85)97-89-53-55-91(109-89)98(78-39-47-86(48-40-78)114-70-30-22-14-6-2-10-18-26-34-82-74-102-62-66-106-82)93-57-59-95(111-93)100(80-43-51-88(52-44-80)116-72-32-24-16-8-4-12-20-28-36-84-76-104-64-68-108-84)96-60-58-94(112-96)99(92-56-54-90(97)110-92)79-41-49-87(50-42-79)115-71-31-23-15-7-3-11-19-27-35-83-75-103-63-67-107-83/h37-68,73-76,109,112H,1-36,69-72H2/b97-89-,97-90-,98-91-,98-93-,99-92-,99-94-,100-95-,100-96-
InChIKeySKTWXRPEVQKKTN-YCEIBDQGSA-N
MW1552.12 g/mol
LogP25.45
Rot. Bonds52

About 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin (PubChem CID 101476899) has the molecular formula C100H118N12O4 and a molecular weight of 1552.12 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin
PubChem CID101476899
Molecular FormulaC100H118N12O4
Molecular Weight1552.12 g/mol
Exact Mass1550.94
IUPAC Name5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc(OCCCCCCCCCCc3cnccn3)cc1)c1ccc([nH]1)c(-c1ccc(OCCCCCCCCCCc3cnccn3)cc1)c1nc(c(-c3ccc(OCCCCCCCCCCc4cnccn4)cc3)c3ccc([nH]3)c2-c2ccc(OCCCCCCCCCCc3cnccn3)cc2)C=C1
InChIInChI=1S/C100H118N12O4/c1(9-17-25-33-81-73-101-61-65-105-81)5-13-21-29-69-113-85-45-37-77(38-46-85)97-89-53-55-91(109-89)98(78-39-47-86(48-40-78)114-70-30-22-14-6-2-10-18-26-34-82-74-102-62-66-106-82)93-57-59-95(111-93)100(80-43-51-88(52-44-80)116-72-32-24-16-8-4-12-20-28-36-84-76-104-64-68-108-84)96-60-58-94(112-96)99(92-56-54-90(97)110-92)79-41-49-87(50-42-79)115-71-31-23-15-7-3-11-19-27-35-83-75-103-63-67-107-83/h37-68,73-76,109,112H,1-36,69-72H2/b97-89-,97-90-,98-91-,98-93-,99-92-,99-94-,100-95-,100-96-
InChIKeySKTWXRPEVQKKTN-YCEIBDQGSA-N
XLogP25.45
TPSA197.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds52
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001552.12
LogP ≤ 525.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide
CID 101073407
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 10394898
trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
CID 136707614
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
CID 136670908
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin
CID 136722601

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin (CID 101476899) is 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccc(OCCCCCCCCCCc3cnccn3)cc1)c1ccc([nH]1)c(-c1ccc(OCCCCCCCCCCc3cnccn3)cc1)c1nc(c(-c3ccc(OCCCCCCCCCCc4cnccn4)cc3)c3ccc([nH]3)c2-c2ccc(OCCCCCCCCCCc3cnccn3)cc2)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin?
The InChIKey is SKTWXRPEVQKKTN-YCEIBDQGSA-N. The full InChI is InChI=1S/C100H118N12O4/c1(9-17-25-33-81-73-101-61-65-105-81)5-13-21-29-69-113-85-45-37-77(38-46-85)97-89-53-55-91(109-89)98(78-39-47-86(48-40-78)114-70-30-22-14-6-2-10-18-26-34-82-74-102-62-66-106-82)93-57-59-95(111-93)100(80-43-51-88(52-44-80)116-72-32-24-16-8-4-12-20-28-36-84-76-104-64-68-108-84)96-60-58-94(112-96)99(92-56-54-90(97)110-92)79-41-49-87(50-42-79)115-71-31-23-15-7-3-11-19-27-35-83-75-103-63-67-107-83/h37-68,73-76,109,112H,1-36,69-72H2/b97-89-,97-90-,98-91-,98-93-,99-92-,99-94-,100-95-,100-96-.
What are the key properties of 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin?
5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin has a molecular weight of 1552.12 g/mol, XLogP of 25.45, 52 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 101476899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).