N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide

C35H37N3O5S4 — CID 101374627

IUPACN-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide
SMILESCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C(=O)Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3CCCCCC)s2)s1
InChIInChI=1S/C35H37N3O5S4/c1-3-5-7-9-11-23-17-18-44-33(23)30-15-13-28(45-30)29-14-16-31(46-29)34-24(12-10-8-6-4-2)19-32(47-34)35(39)36-25-20-26(37(40)41)22-27(21-25)38(42)43/h13-22H,3-12H2,1-2H3,(H,36,39)
InChIKeyMVZUBHIZPKYEJO-UHFFFAOYSA-N
MW707.97 g/mol
LogP12.25
Rot. Bonds17

About N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide

N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide (PubChem CID 101374627) has the molecular formula C35H37N3O5S4 and a molecular weight of 707.97 g/mol. Its IUPAC name is N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide
PubChem CID101374627
Molecular FormulaC35H37N3O5S4
Molecular Weight707.97 g/mol
Exact Mass707.16
IUPAC NameN-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide
SMILESCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C(=O)Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3CCCCCC)s2)s1
InChIInChI=1S/C35H37N3O5S4/c1-3-5-7-9-11-23-17-18-44-33(23)30-15-13-28(45-30)29-14-16-31(46-29)34-24(12-10-8-6-4-2)19-32(47-34)35(39)36-25-20-26(37(40)41)22-27(21-25)38(42)43/h13-22H,3-12H2,1-2H3,(H,36,39)
InChIKeyMVZUBHIZPKYEJO-UHFFFAOYSA-N
XLogP12.25
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.97
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide (CID 101374627) is N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide is CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C(=O)Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3CCCCCC)s2)s1.
What is the InChIKey of N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is MVZUBHIZPKYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S4/c1-3-5-7-9-11-23-17-18-44-33(23)30-15-13-28(45-30)29-14-16-31(46-29)34-24(12-10-8-6-4-2)19-32(47-34)35(39)36-25-20-26(37(40)41)22-27(21-25)38(42)43/h13-22H,3-12H2,1-2H3,(H,36,39).
What are the key properties of N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide?
N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 707.97 g/mol, XLogP of 12.25, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 101374627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).