[(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium

C60H70N8O4+4 — CID 11948717

IUPAC[(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium
SMILESC[N+](C)(C)CC1=C/C(=C2\c3ccc([nH]3)/C(c3ccc(O)c(C[N+](C)(C)C)c3)=c3/cc/c([nH]3)=C(\c3ccc(O)c(C[N+](C)(C)C)c3)c3ccc([nH]3)/C(=C3\C=CC(=O)C(C[N+](C)(C)C)=C3)c3ccc2[nH]3)C=CC1=O
InChIInChI=1S/C60H66N8O4/c1-65(2,3)33-41-29-37(13-25-53(41)69)57-45-17-19-47(61-45)58(38-14-26-54(70)42(30-38)34-66(4,5)6)49-21-23-51(63-49)60(40-16-28-56(72)44(32-40)36-68(10,11)12)52-24-22-50(64-52)59(48-20-18-46(57)62-48)39-15-27-55(71)43(31-39)35-67(7,8)9/h13-32H,33-36H2,1-12H3,(H2-4,61,62,63,64,69,70,71,72)/p+4/b57-45-,57-46-,58-47-,58-49-,59-48-,59-50-,60-51-,60-52-
InChIKeyUIZNTAJLGBZPAY-AWVKZVLPSA-R
MW967.27 g/mol
LogP6.78
Rot. Bonds10

About [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium

[(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium (PubChem CID 11948717) has the molecular formula C60H70N8O4+4 and a molecular weight of 967.27 g/mol. Its IUPAC name is [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium
PubChem CID11948717
Molecular FormulaC60H70N8O4+4
Molecular Weight967.27 g/mol
Exact Mass966.55
IUPAC Name[(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium
SMILESC[N+](C)(C)CC1=C/C(=C2\c3ccc([nH]3)/C(c3ccc(O)c(C[N+](C)(C)C)c3)=c3/cc/c([nH]3)=C(\c3ccc(O)c(C[N+](C)(C)C)c3)c3ccc([nH]3)/C(=C3\C=CC(=O)C(C[N+](C)(C)C)=C3)c3ccc2[nH]3)C=CC1=O
InChIInChI=1S/C60H66N8O4/c1-65(2,3)33-41-29-37(13-25-53(41)69)57-45-17-19-47(61-45)58(38-14-26-54(70)42(30-38)34-66(4,5)6)49-21-23-51(63-49)60(40-16-28-56(72)44(32-40)36-68(10,11)12)52-24-22-50(64-52)59(48-20-18-46(57)62-48)39-15-27-55(71)43(31-39)35-67(7,8)9/h13-32H,33-36H2,1-12H3,(H2-4,61,62,63,64,69,70,71,72)/p+4/b57-45-,57-46-,58-47-,58-49-,59-48-,59-50-,60-51-,60-52-
InChIKeyUIZNTAJLGBZPAY-AWVKZVLPSA-R
XLogP6.78
TPSA137.76 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.27
LogP ≤ 56.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium?
The IUPAC name of [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium (CID 11948717) is [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium.
What is the SMILES notation for [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium?
The canonical SMILES for [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium is C[N+](C)(C)CC1=C/C(=C2\c3ccc([nH]3)/C(c3ccc(O)c(C[N+](C)(C)C)c3)=c3/cc/c([nH]3)=C(\c3ccc(O)c(C[N+](C)(C)C)c3)c3ccc([nH]3)/C(=C3\C=CC(=O)C(C[N+](C)(C)C)=C3)c3ccc2[nH]3)C=CC1=O.
What is the InChIKey of [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium?
The InChIKey is UIZNTAJLGBZPAY-AWVKZVLPSA-R. The full InChI is InChI=1S/C60H66N8O4/c1-65(2,3)33-41-29-37(13-25-53(41)69)57-45-17-19-47(61-45)58(38-14-26-54(70)42(30-38)34-66(4,5)6)49-21-23-51(63-49)60(40-16-28-56(72)44(32-40)36-68(10,11)12)52-24-22-50(64-52)59(48-20-18-46(57)62-48)39-15-27-55(71)43(31-39)35-67(7,8)9/h13-32H,33-36H2,1-12H3,(H2-4,61,62,63,64,69,70,71,72)/p+4/b57-45-,57-46-,58-47-,58-49-,59-48-,59-50-,60-51-,60-52-.
What are the key properties of [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium?
[(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium has a molecular weight of 967.27 g/mol, XLogP of 6.78, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[(10Z,14Z,20E)-10,15-bis[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]-20-[4-oxo-3-[(trimethylazaniumyl)methyl]cyclohexa-2,5-dien-1-ylidene]-21,22,23,24-tetrahydroporphyrin-5-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]methyl-trimethylazanium is sourced from PubChem (CID 11948717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).