10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin

C55H40N4 — CID 10350158

IUPAC10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cccc(C#Cc5ccccc5)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C55H40N4/c1-35-12-20-40(21-13-35)52-44-26-28-46(56-44)53(41-22-14-36(2)15-23-41)48-30-32-50(58-48)55(43-11-7-10-39(34-43)19-18-38-8-5-4-6-9-38)51-33-31-49(59-51)54(47-29-27-45(52)57-47)42-24-16-37(3)17-25-42/h4-17,20-34,58-59H,1-3H3/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-
InChIKeyAAVRPACTAFWPBY-DHSWGDOPSA-N
MW756.95 g/mol
LogP13.65
Rot. Bonds4

About 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin

10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin (PubChem CID 10350158) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
PubChem CID10350158
Molecular FormulaC55H40N4
Molecular Weight756.95 g/mol
Exact Mass756.33
IUPAC Name10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cccc(C#Cc5ccccc5)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C55H40N4/c1-35-12-20-40(21-13-35)52-44-26-28-46(56-44)53(41-22-14-36(2)15-23-41)48-30-32-50(58-48)55(43-11-7-10-39(34-43)19-18-38-8-5-4-6-9-38)51-33-31-49(59-51)54(47-29-27-45(52)57-47)42-24-16-37(3)17-25-42/h4-17,20-34,58-59H,1-3H3/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-
InChIKeyAAVRPACTAFWPBY-DHSWGDOPSA-N
XLogP13.65
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 513.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136776317
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
6-[3-(2-phenylethynyl)phenyl]-15,20-bis(2,4,6-trimethylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 136729234
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 10581510

Frequently Asked Questions

What is the IUPAC name of 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin?
The IUPAC name of 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin (CID 10350158) is 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin.
What is the SMILES notation for 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin?
The canonical SMILES for 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cccc(C#Cc5ccccc5)c4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin?
The InChIKey is AAVRPACTAFWPBY-DHSWGDOPSA-N. The full InChI is InChI=1S/C55H40N4/c1-35-12-20-40(21-13-35)52-44-26-28-46(56-44)53(41-22-14-36(2)15-23-41)48-30-32-50(58-48)55(43-11-7-10-39(34-43)19-18-38-8-5-4-6-9-38)51-33-31-49(59-51)54(47-29-27-45(52)57-47)42-24-16-37(3)17-25-42/h4-17,20-34,58-59H,1-3H3/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-.
What are the key properties of 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin?
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin has a molecular weight of 756.95 g/mol, XLogP of 13.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 10350158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).