2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin

C54H36N8 — CID 137222990

IUPAC2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin
SMILESC1=Cc2cc3cc(C(=C(c4ccccc4)c4cc5cc6nc(cc7ccc(cc8nc(cc4[nH]5)C=C8)[nH]7)C=C6)c4ccccc4)c(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3
InChIInChI=1S/C54H36N8/c1-3-7-33(8-4-1)53(49-29-47-27-43-17-15-39(57-43)23-35-11-13-37(55-35)25-41-19-21-45(59-41)31-51(49)61-47)54(34-9-5-2-6-10-34)50-30-48-28-44-18-16-40(58-44)24-36-12-14-38(56-36)26-42-20-22-46(60-42)32-52(50)62-48/h1-32,55-56,61-62H/b35-23-,36-24-,37-25-,38-26-,39-23-,40-24-,41-25-,42-26-,43-27-,44-28-,45-31-,46-32-,47-27-,48-28-,51-31-,52-32-,54-53?
InChIKeyIZBQMZNJYUDKEU-TXZUABTDSA-N
MW796.94 g/mol
LogP12.63
Rot. Bonds4

About 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin

2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin (PubChem CID 137222990) has the molecular formula C54H36N8 and a molecular weight of 796.94 g/mol. Its IUPAC name is 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin
PubChem CID137222990
Molecular FormulaC54H36N8
Molecular Weight796.94 g/mol
Exact Mass796.31
IUPAC Name2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin
SMILESC1=Cc2cc3cc(C(=C(c4ccccc4)c4cc5cc6nc(cc7ccc(cc8nc(cc4[nH]5)C=C8)[nH]7)C=C6)c4ccccc4)c(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3
InChIInChI=1S/C54H36N8/c1-3-7-33(8-4-1)53(49-29-47-27-43-17-15-39(57-43)23-35-11-13-37(55-35)25-41-19-21-45(59-41)31-51(49)61-47)54(34-9-5-2-6-10-34)50-30-48-28-44-18-16-40(58-44)24-36-12-14-38(56-36)26-42-20-22-46(60-42)32-52(50)62-48/h1-32,55-56,61-62H/b35-23-,36-24-,37-25-,38-26-,39-23-,40-24-,41-25-,42-26-,43-27-,44-28-,45-31-,46-32-,47-27-,48-28-,51-31-,52-32-,54-53?
InChIKeyIZBQMZNJYUDKEU-TXZUABTDSA-N
XLogP12.63
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 512.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

21,22-dihydroporphyrin;phenol
CID 162242849
21,23-dihydroporphyrin;trihydrochloride
CID 172691359
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611
benzene;21,22-dihydroporphyrin;nickel;hydrate
CID 174957949
copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
CID 175295592
2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid
CID 175082920
4-(21,23-dihydroporphyrin-2-yl)-3-phenylphenol
CID 175328747
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
21,22-dihydroporphyrin;stilbene
CID 159218898
2-(21,22-dihydroporphyrin-2-ylmethyl)phenol
CID 174575023
2-(benzenesulfonyl)-21,22-dihydroporphyrin;manganese
CID 175023826

Frequently Asked Questions

What is the IUPAC name of 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin?
The IUPAC name of 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin (CID 137222990) is 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin is C1=Cc2cc3cc(C(=C(c4ccccc4)c4cc5cc6nc(cc7ccc(cc8nc(cc4[nH]5)C=C8)[nH]7)C=C6)c4ccccc4)c(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3.
What is the InChIKey of 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin?
The InChIKey is IZBQMZNJYUDKEU-TXZUABTDSA-N. The full InChI is InChI=1S/C54H36N8/c1-3-7-33(8-4-1)53(49-29-47-27-43-17-15-39(57-43)23-35-11-13-37(55-35)25-41-19-21-45(59-41)31-51(49)61-47)54(34-9-5-2-6-10-34)50-30-48-28-44-18-16-40(58-44)24-36-12-14-38(56-36)26-42-20-22-46(60-42)32-52(50)62-48/h1-32,55-56,61-62H/b35-23-,36-24-,37-25-,38-26-,39-23-,40-24-,41-25-,42-26-,43-27-,44-28-,45-31-,46-32-,47-27-,48-28-,51-31-,52-32-,54-53?.
What are the key properties of 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin?
2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin has a molecular weight of 796.94 g/mol, XLogP of 12.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 137222990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).