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

C72H46N12O8 — CID 102431151

IUPAC1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(-c3c4nc(c(-c5ccc(/N=C/c6ccc([N+](=O)[O-])cc6)cc5)c5ccc([nH]5)c(-c5ccc(/N=C/c6ccc([N+](=O)[O-])cc6)cc5)c5nc(c(-c6ccc(/N=C/c7ccc([N+](=O)[O-])cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C72H46N12O8/c85-81(86)57-25-1-45(2-26-57)41-73-53-17-9-49(10-18-53)69-61-33-35-63(77-61)70(50-11-19-54(20-12-50)74-42-46-3-27-58(28-4-46)82(87)88)65-37-39-67(79-65)72(52-15-23-56(24-16-52)76-44-48-7-31-60(32-8-48)84(91)92)68-40-38-66(80-68)71(64-36-34-62(69)78-64)51-13-21-55(22-14-51)75-43-47-5-29-59(30-6-47)83(89)90/h1-44,77,80H/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-,73-41+,74-42+,75-43+,76-44+
InChIKeyMMKWPKHHAKFJKI-VAVFDLDKSA-N
MW1207.24 g/mol
LogP17.96
Rot. Bonds16

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

1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine (PubChem CID 102431151) has the molecular formula C72H46N12O8 and a molecular weight of 1207.24 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
PubChem CID102431151
Molecular FormulaC72H46N12O8
Molecular Weight1207.24 g/mol
Exact Mass1206.36
IUPAC Name1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(-c3c4nc(c(-c5ccc(/N=C/c6ccc([N+](=O)[O-])cc6)cc5)c5ccc([nH]5)c(-c5ccc(/N=C/c6ccc([N+](=O)[O-])cc6)cc5)c5nc(c(-c6ccc(/N=C/c7ccc([N+](=O)[O-])cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C72H46N12O8/c85-81(86)57-25-1-45(2-26-57)41-73-53-17-9-49(10-18-53)69-61-33-35-63(77-61)70(50-11-19-54(20-12-50)74-42-46-3-27-58(28-4-46)82(87)88)65-37-39-67(79-65)72(52-15-23-56(24-16-52)76-44-48-7-31-60(32-8-48)84(91)92)68-40-38-66(80-68)71(64-36-34-62(69)78-64)51-13-21-55(22-14-51)75-43-47-5-29-59(30-6-47)83(89)90/h1-44,77,80H/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-,73-41+,74-42+,75-43+,76-44+
InChIKeyMMKWPKHHAKFJKI-VAVFDLDKSA-N
XLogP17.96
TPSA279.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.24
LogP ≤ 517.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
CID 174359853
5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
CID 155923984
5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride
CID 135474876
5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin
CID 141330427
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10328252
1-(4-fluorophenyl)-N-[4-(4-nitrophenyl)phenyl]methanimine
CID 21177104
1-(4-fluorophenyl)-N-(4-nitrophenyl)methanimine
CID 4290678
11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
CID 135936904
4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10395707
N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine
CID 136683340

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine (CID 102431151) is 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine is O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3c4nc(c(-c5ccc(/N=C/c6ccc([N+](=O)[O-])cc6)cc5)c5ccc([nH]5)c(-c5ccc(/N=C/c6ccc([N+](=O)[O-])cc6)cc5)c5nc(c(-c6ccc(/N=C/c7ccc([N+](=O)[O-])cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine?
The InChIKey is MMKWPKHHAKFJKI-VAVFDLDKSA-N. The full InChI is InChI=1S/C72H46N12O8/c85-81(86)57-25-1-45(2-26-57)41-73-53-17-9-49(10-18-53)69-61-33-35-63(77-61)70(50-11-19-54(20-12-50)74-42-46-3-27-58(28-4-46)82(87)88)65-37-39-67(79-65)72(52-15-23-56(24-16-52)76-44-48-7-31-60(32-8-48)84(91)92)68-40-38-66(80-68)71(64-36-34-62(69)78-64)51-13-21-55(22-14-51)75-43-47-5-29-59(30-6-47)83(89)90/h1-44,77,80H/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-,73-41+,74-42+,75-43+,76-44+.
What are the key properties of 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine?
1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine has a molecular weight of 1207.24 g/mol, XLogP of 17.96, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine is sourced from PubChem (CID 102431151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).