N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline

C52H50N8 — CID 135542234

IUPACN,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
SMILESCN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(N(C)C)cc4)c4nc(c(-c5ccc(N(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H50N8/c1-57(2)37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58(3)4)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60(7)8)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59(5)6/h9-32,53,56H,1-8H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyONCMAEBURQZDQU-RCOMQYLTSA-N
MW787.03 g/mol
LogP11.59
Rot. Bonds8

About N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline

N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline (PubChem CID 135542234) has the molecular formula C52H50N8 and a molecular weight of 787.03 g/mol. Its IUPAC name is N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
PubChem CID135542234
Molecular FormulaC52H50N8
Molecular Weight787.03 g/mol
Exact Mass786.42
IUPAC NameN,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
SMILESCN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(N(C)C)cc4)c4nc(c(-c5ccc(N(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H50N8/c1-57(2)37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58(3)4)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60(7)8)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59(5)6/h9-32,53,56H,1-8H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyONCMAEBURQZDQU-RCOMQYLTSA-N
XLogP11.59
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.03
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline (CID 135542234) is N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline is CN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(N(C)C)cc4)c4nc(c(-c5ccc(N(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline?
The InChIKey is ONCMAEBURQZDQU-RCOMQYLTSA-N. The full InChI is InChI=1S/C52H50N8/c1-57(2)37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58(3)4)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60(7)8)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59(5)6/h9-32,53,56H,1-8H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-.
What are the key properties of N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline?
N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline has a molecular weight of 787.03 g/mol, XLogP of 11.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline is sourced from PubChem (CID 135542234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).