2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide

C39H26N6O7S — CID 154630138

IUPAC2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide
SMILESO=C(Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c(=O)c3cc(C(=O)Nc4ccc(Nc5ccc([N+](=O)[O-])cc5)cc4)ccc3sc2c1
InChIInChI=1S/C39H26N6O7S/c46-37-33-19-1-24(39(48)43-30-9-5-26(6-10-30)41-28-13-17-32(18-14-28)45(51)52)22-36(33)53-35-20-2-23(21-34(35)37)38(47)42-29-7-3-25(4-8-29)40-27-11-15-31(16-12-27)44(49)50/h1-22,40-41H,(H,42,47)(H,43,48)
InChIKeyVMENZBSGXSQODO-UHFFFAOYSA-N
MW722.74 g/mol
LogP9.22
Rot. Bonds10

About 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide

2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide (PubChem CID 154630138) has the molecular formula C39H26N6O7S and a molecular weight of 722.74 g/mol. Its IUPAC name is 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide
PubChem CID154630138
Molecular FormulaC39H26N6O7S
Molecular Weight722.74 g/mol
Exact Mass722.16
IUPAC Name2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide
SMILESO=C(Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c(=O)c3cc(C(=O)Nc4ccc(Nc5ccc([N+](=O)[O-])cc5)cc4)ccc3sc2c1
InChIInChI=1S/C39H26N6O7S/c46-37-33-19-1-24(39(48)43-30-9-5-26(6-10-30)41-28-13-17-32(18-14-28)45(51)52)22-36(33)53-35-20-2-23(21-34(35)37)38(47)42-29-7-3-25(4-8-29)40-27-11-15-31(16-12-27)44(49)50/h1-22,40-41H,(H,42,47)(H,43,48)
InChIKeyVMENZBSGXSQODO-UHFFFAOYSA-N
XLogP9.22
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide
CID 154630141
2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 110451284
N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide
CID 5109198
2-nitrothioxanthen-9-one
CID 12754955
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
CID 10541486
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
4-(4-nitroanilino)benzamide
CID 11265357
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide (CID 154630138) is 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide is O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c(=O)c3cc(C(=O)Nc4ccc(Nc5ccc([N+](=O)[O-])cc5)cc4)ccc3sc2c1.
What is the InChIKey of 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide?
The InChIKey is VMENZBSGXSQODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N6O7S/c46-37-33-19-1-24(39(48)43-30-9-5-26(6-10-30)41-28-13-17-32(18-14-28)45(51)52)22-36(33)53-35-20-2-23(21-34(35)37)38(47)42-29-7-3-25(4-8-29)40-27-11-15-31(16-12-27)44(49)50/h1-22,40-41H,(H,42,47)(H,43,48).
What are the key properties of 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide?
2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide has a molecular weight of 722.74 g/mol, XLogP of 9.22, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide is sourced from PubChem (CID 154630138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).