15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin

C54H34N8 — CID 86093566

IUPAC15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
SMILESC(#Cc1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1)c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1
InChIInChI=1S/C54H34N8/c1(33-3-7-35(8-4-33)53-49-23-19-45(59-49)29-41-15-11-37(55-41)27-38-12-16-42(56-38)30-46-20-24-50(53)60-46)2-34-5-9-36(10-6-34)54-51-25-21-47(61-51)31-43-17-13-39(57-43)28-40-14-18-44(58-40)32-48-22-26-52(54)62-48/h3-32,55-58H/b37-27-,38-27-,39-28-,40-28-,41-29-,42-30-,43-31-,44-32-,45-29-,46-30-,47-31-,48-32-,53-49-,53-50-,54-51-,54-52-
InChIKeyKTEQEWSKCSYSBC-BKBMIAHLSA-N
MW794.92 g/mol
LogP12.36
Rot. Bonds2

About 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin

15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin (PubChem CID 86093566) has the molecular formula C54H34N8 and a molecular weight of 794.92 g/mol. Its IUPAC name is 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
PubChem CID86093566
Molecular FormulaC54H34N8
Molecular Weight794.92 g/mol
Exact Mass794.29
IUPAC Name15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
SMILESC(#Cc1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1)c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1
InChIInChI=1S/C54H34N8/c1(33-3-7-35(8-4-33)53-49-23-19-45(59-49)29-41-15-11-37(55-41)27-38-12-16-42(56-38)30-46-20-24-50(53)60-46)2-34-5-9-36(10-6-34)54-51-25-21-47(61-51)31-43-17-13-39(57-43)28-40-14-18-44(58-40)32-48-22-26-52(54)62-48/h3-32,55-58H/b37-27-,38-27-,39-28-,40-28-,41-29-,42-30-,43-31-,44-32-,45-29-,46-30-,47-31-,48-32-,53-49-,53-50-,54-51-,54-52-
InChIKeyKTEQEWSKCSYSBC-BKBMIAHLSA-N
XLogP12.36
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.92
LogP ≤ 512.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin with MolForge

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Related Compounds

15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 101212276
cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)
CID 87118280
5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102356047
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride
CID 161394500
15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 87223588
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
15-methyl-21,22-dihydroporphyrin
CID 58018116
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
azane;21,22-dihydroporphyrin;iron
CID 175545548
azane;21,22-dihydroporphyrin;zinc
CID 175189190

Frequently Asked Questions

What is the IUPAC name of 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin?
The IUPAC name of 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin (CID 86093566) is 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin.
What is the SMILES notation for 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin?
The canonical SMILES for 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin is C(#Cc1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1)c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1.
What is the InChIKey of 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin?
The InChIKey is KTEQEWSKCSYSBC-BKBMIAHLSA-N. The full InChI is InChI=1S/C54H34N8/c1(33-3-7-35(8-4-33)53-49-23-19-45(59-49)29-41-15-11-37(55-41)27-38-12-16-42(56-38)30-46-20-24-50(53)60-46)2-34-5-9-36(10-6-34)54-51-25-21-47(61-51)31-43-17-13-39(57-43)28-40-14-18-44(58-40)32-48-22-26-52(54)62-48/h3-32,55-58H/b37-27-,38-27-,39-28-,40-28-,41-29-,42-30-,43-31-,44-32-,45-29-,46-30-,47-31-,48-32-,53-49-,53-50-,54-51-,54-52-.
What are the key properties of 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin?
15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin has a molecular weight of 794.92 g/mol, XLogP of 12.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 86093566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).