3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

C45H31N5O2 — CID 136677887

IUPAC3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C45H31N5O2/c51-45(52)31-9-7-8-30(26-31)44-41-24-18-34(48-41)27-32-16-22-39(46-32)43(40-23-17-33(47-40)28-35-19-25-42(44)49-35)29-14-20-38(21-15-29)50(36-10-3-1-4-11-36)37-12-5-2-6-13-37/h1-28,46,49H,(H,51,52)/b32-27-,33-28-,34-27-,35-28-,43-39-,43-40-,44-41-,44-42-
InChIKeySLRJEEPTYNTJMZ-FIXUNOSISA-N
MW673.78 g/mol
LogP11.16
Rot. Bonds6

About 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 136677887) has the molecular formula C45H31N5O2 and a molecular weight of 673.78 g/mol. Its IUPAC name is 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID136677887
Molecular FormulaC45H31N5O2
Molecular Weight673.78 g/mol
Exact Mass673.25
IUPAC Name3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C45H31N5O2/c51-45(52)31-9-7-8-30(26-31)44-41-24-18-34(48-41)27-32-16-22-39(46-32)43(40-23-17-33(47-40)28-35-19-25-42(44)49-35)29-14-20-38(21-15-29)50(36-10-3-1-4-11-36)37-12-5-2-6-13-37/h1-28,46,49H,(H,51,52)/b32-27-,33-28-,34-27-,35-28-,43-39-,43-40-,44-41-,44-42-
InChIKeySLRJEEPTYNTJMZ-FIXUNOSISA-N
XLogP11.16
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.78
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 137086267
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
10,20-diphenyl-21,23-dihydroporphyrin-5-carbaldehyde
CID 135415239
[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 101439024
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 137274662
4-[10-[3-[10,20-bis[4-carboxy-2,6-bis(10-carboxydecyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-15-[4-carboxy-2,6-bis(10-carboxydecyl)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecyl)benzoic acid
CID 101163645
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947

Frequently Asked Questions

What is the IUPAC name of 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 136677887) is 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is SLRJEEPTYNTJMZ-FIXUNOSISA-N. The full InChI is InChI=1S/C45H31N5O2/c51-45(52)31-9-7-8-30(26-31)44-41-24-18-34(48-41)27-32-16-22-39(46-32)43(40-23-17-33(47-40)28-35-19-25-42(44)49-35)29-14-20-38(21-15-29)50(36-10-3-1-4-11-36)37-12-5-2-6-13-37/h1-28,46,49H,(H,51,52)/b32-27-,33-28-,34-27-,35-28-,43-39-,43-40-,44-41-,44-42-.
What are the key properties of 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 673.78 g/mol, XLogP of 11.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 136677887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).