4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline

C46H36N6O2 — CID 10908866

IUPAC4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
SMILESCOc1ccc(Nc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Nc6ccc(OC)cc6)cc5)c5ccc(cc6nc3C=C6)[nH]5)C=C4)cc2)cc1
InChIInChI=1S/C46H36N6O2/c1-53-39-19-11-33(12-20-39)47-31-7-3-29(4-8-31)45-41-23-15-35(49-41)27-37-17-25-43(51-37)46(44-26-18-38(52-44)28-36-16-24-42(45)50-36)30-5-9-32(10-6-30)48-34-13-21-40(54-2)22-14-34/h3-28,47-50H,1-2H3/b35-27-,36-28-,37-27-,38-28-,45-41-,45-42-,46-43-,46-44-
InChIKeyYLPNMLWGFIVCTM-YPZFJWMUSA-N
MW704.83 g/mol
LogP11.49
Rot. Bonds8

About 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline

4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline (PubChem CID 10908866) has the molecular formula C46H36N6O2 and a molecular weight of 704.83 g/mol. Its IUPAC name is 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
PubChem CID10908866
Molecular FormulaC46H36N6O2
Molecular Weight704.83 g/mol
Exact Mass704.29
IUPAC Name4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
SMILESCOc1ccc(Nc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Nc6ccc(OC)cc6)cc5)c5ccc(cc6nc3C=C6)[nH]5)C=C4)cc2)cc1
InChIInChI=1S/C46H36N6O2/c1-53-39-19-11-33(12-20-39)47-31-7-3-29(4-8-31)45-41-23-15-35(49-41)27-37-17-25-43(51-37)46(44-26-18-38(52-44)28-36-16-24-42(45)50-36)30-5-9-32(10-6-30)48-34-13-21-40(54-2)22-14-34/h3-28,47-50H,1-2H3/b35-27-,36-28-,37-27-,38-28-,45-41-,45-42-,46-43-,46-44-
InChIKeyYLPNMLWGFIVCTM-YPZFJWMUSA-N
XLogP11.49
TPSA99.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 511.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
4,6-dichloro-N-[4-[15-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-1,3,5-triazin-2-amine
CID 10865650
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide
CID 11766527
5-[3,5-bis[[4-[15-[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methoxy]phenyl]-15-[4-(bromomethyl)phenyl]-21,23-dihydroporphyrin
CID 101188906
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
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
CID 86056630

Frequently Asked Questions

What is the IUPAC name of 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline?
The IUPAC name of 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline (CID 10908866) is 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline is COc1ccc(Nc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Nc6ccc(OC)cc6)cc5)c5ccc(cc6nc3C=C6)[nH]5)C=C4)cc2)cc1.
What is the InChIKey of 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline?
The InChIKey is YLPNMLWGFIVCTM-YPZFJWMUSA-N. The full InChI is InChI=1S/C46H36N6O2/c1-53-39-19-11-33(12-20-39)47-31-7-3-29(4-8-31)45-41-23-15-35(49-41)27-37-17-25-43(51-37)46(44-26-18-38(52-44)28-36-16-24-42(45)50-36)30-5-9-32(10-6-30)48-34-13-21-40(54-2)22-14-34/h3-28,47-50H,1-2H3/b35-27-,36-28-,37-27-,38-28-,45-41-,45-42-,46-43-,46-44-.
What are the key properties of 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline?
4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline has a molecular weight of 704.83 g/mol, XLogP of 11.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline is sourced from PubChem (CID 10908866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).