1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine

C76H58N8 — CID 174359853

IUPAC1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
SMILESCc1ccc(/C=N/c2ccc(-c3c4nc(c(-c5ccc(/N=C/c6ccc(C)cc6)cc5)c5ccc([nH]5)c(-c5ccc(/N=C/c6ccc(C)cc6)cc5)c5nc(c(-c6ccc(/N=C/c7ccc(C)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C76H58N8/c1-49-5-13-53(14-6-49)45-77-61-29-21-57(22-30-61)73-65-37-39-67(81-65)74(58-23-31-62(32-24-58)78-46-54-15-7-50(2)8-16-54)69-41-43-71(83-69)76(60-27-35-64(36-28-60)80-48-56-19-11-52(4)12-20-56)72-44-42-70(84-72)75(68-40-38-66(73)82-68)59-25-33-63(34-26-59)79-47-55-17-9-51(3)10-18-55/h5-48,81,84H,1-4H3/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-,77-45+,78-46+,79-47+,80-48+
InChIKeyXIOSHVJLUSXWRA-FQZVXVMESA-N
MW1083.36 g/mol
LogP19.56
Rot. Bonds12

About 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine

1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine (PubChem CID 174359853) has the molecular formula C76H58N8 and a molecular weight of 1083.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
PubChem CID174359853
Molecular FormulaC76H58N8
Molecular Weight1083.36 g/mol
Exact Mass1082.48
IUPAC Name1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
SMILESCc1ccc(/C=N/c2ccc(-c3c4nc(c(-c5ccc(/N=C/c6ccc(C)cc6)cc5)c5ccc([nH]5)c(-c5ccc(/N=C/c6ccc(C)cc6)cc5)c5nc(c(-c6ccc(/N=C/c7ccc(C)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C76H58N8/c1-49-5-13-53(14-6-49)45-77-61-29-21-57(22-30-61)73-65-37-39-67(81-65)74(58-23-31-62(32-24-58)78-46-54-15-7-50(2)8-16-54)69-41-43-71(83-69)76(60-27-35-64(36-28-60)80-48-56-19-11-52(4)12-20-56)72-44-42-70(84-72)75(68-40-38-66(73)82-68)59-25-33-63(34-26-59)79-47-55-17-9-51(3)10-18-55/h5-48,81,84H,1-4H3/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-,77-45+,78-46+,79-47+,80-48+
InChIKeyXIOSHVJLUSXWRA-FQZVXVMESA-N
XLogP19.56
TPSA106.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.36
LogP ≤ 519.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
CID 102431151
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
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5-methyl-2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminomethyl]phenol
CID 137252785
5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135863073
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
5-(4-ethenylphenyl)-10,20-bis(4-methylphenyl)-15-pyridin-4-yl-21,23-dihydroporphyrin
CID 135467968
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
N-(4-methylphenyl)-1-[4-[(4-methylphenyl)iminomethyl]phenyl]methanimine
CID 1284722
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine?
The IUPAC name of 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine (CID 174359853) is 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine.
What is the SMILES notation for 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine?
The canonical SMILES for 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine is Cc1ccc(/C=N/c2ccc(-c3c4nc(c(-c5ccc(/N=C/c6ccc(C)cc6)cc5)c5ccc([nH]5)c(-c5ccc(/N=C/c6ccc(C)cc6)cc5)c5nc(c(-c6ccc(/N=C/c7ccc(C)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine?
The InChIKey is XIOSHVJLUSXWRA-FQZVXVMESA-N. The full InChI is InChI=1S/C76H58N8/c1-49-5-13-53(14-6-49)45-77-61-29-21-57(22-30-61)73-65-37-39-67(81-65)74(58-23-31-62(32-24-58)78-46-54-15-7-50(2)8-16-54)69-41-43-71(83-69)76(60-27-35-64(36-28-60)80-48-56-19-11-52(4)12-20-56)72-44-42-70(84-72)75(68-40-38-66(73)82-68)59-25-33-63(34-26-59)79-47-55-17-9-51(3)10-18-55/h5-48,81,84H,1-4H3/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-,77-45+,78-46+,79-47+,80-48+.
What are the key properties of 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine?
1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine has a molecular weight of 1083.36 g/mol, XLogP of 19.56, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine is sourced from PubChem (CID 174359853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).