methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate

C48H31NO4 — CID 135025171

IUPACmethyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc3c(-c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C48H31NO4/c1-53-48(50)42-28-40-41(29-43(42)49(51)52)47(33-22-12-5-13-23-33)39-27-37-36(26-38(39)46(40)32-20-10-4-11-21-32)44(30-16-6-2-7-17-30)34-24-14-15-25-35(34)45(37)31-18-8-3-9-19-31/h2-29H,1H3
InChIKeyNPNYZVKJKJKSFZ-UHFFFAOYSA-N
MW685.78 g/mol
LogP12.66
Rot. Bonds6

About methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate

methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate (PubChem CID 135025171) has the molecular formula C48H31NO4 and a molecular weight of 685.78 g/mol. Its IUPAC name is methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate
PubChem CID135025171
Molecular FormulaC48H31NO4
Molecular Weight685.78 g/mol
Exact Mass685.23
IUPAC Namemethyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc3c(-c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C48H31NO4/c1-53-48(50)42-28-40-41(29-43(42)49(51)52)47(33-22-12-5-13-23-33)39-27-37-36(26-38(39)46(40)32-20-10-4-11-21-32)44(30-16-6-2-7-17-30)34-24-14-15-25-35(34)45(37)31-18-8-3-9-19-31/h2-29H,1H3
InChIKeyNPNYZVKJKJKSFZ-UHFFFAOYSA-N
XLogP12.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
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methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 4-(14-phenylpentacen-5-yl)benzoate
CID 102261293
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
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methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1020943
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate?
The IUPAC name of methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate (CID 135025171) is methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate.
What is the SMILES notation for methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate?
The canonical SMILES for methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc3c(-c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate?
The InChIKey is NPNYZVKJKJKSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO4/c1-53-48(50)42-28-40-41(29-43(42)49(51)52)47(33-22-12-5-13-23-33)39-27-37-36(26-38(39)46(40)32-20-10-4-11-21-32)44(30-16-6-2-7-17-30)34-24-14-15-25-35(34)45(37)31-18-8-3-9-19-31/h2-29H,1H3.
What are the key properties of methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate?
methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate has a molecular weight of 685.78 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate is sourced from PubChem (CID 135025171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).