3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol

C30H26N4O4S2 — CID 102484184

IUPAC3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol
SMILESNc1cc(C#Cc2ccc(CCc3ccc(S)cc3N)c([N+](=O)[O-])c2)ccc1CCc1ccc(S)cc1[N+](=O)[O-]
InChIInChI=1S/C30H26N4O4S2/c31-27-15-19(3-5-21(27)7-10-24-12-14-26(40)18-30(24)34(37)38)1-2-20-4-6-23(29(16-20)33(35)36)9-8-22-11-13-25(39)17-28(22)32/h3-6,11-18,39-40H,7-10,31-32H2
InChIKeyPHNZVCLGJSJKHW-UHFFFAOYSA-N
MW570.70 g/mol
LogP6.22
Rot. Bonds8

About 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol

3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol (PubChem CID 102484184) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol.

Molecular Properties

Compound Name3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol
PubChem CID102484184
Molecular FormulaC30H26N4O4S2
Molecular Weight570.70 g/mol
Exact Mass570.14
IUPAC Name3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol
SMILESNc1cc(C#Cc2ccc(CCc3ccc(S)cc3N)c([N+](=O)[O-])c2)ccc1CCc1ccc(S)cc1[N+](=O)[O-]
InChIInChI=1S/C30H26N4O4S2/c31-27-15-19(3-5-21(27)7-10-24-12-14-26(40)18-30(24)34(37)38)1-2-20-4-6-23(29(16-20)33(35)36)9-8-22-11-13-25(39)17-28(22)32/h3-6,11-18,39-40H,7-10,31-32H2
InChIKeyPHNZVCLGJSJKHW-UHFFFAOYSA-N
XLogP6.22
TPSA138.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-nitrobenzenethiol
CID 11423822
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol
CID 101437458
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757
5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 59878692
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
4-hydrazinyl-3-nitrobenzenethiol
CID 130955422
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol?
The IUPAC name of 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol (CID 102484184) is 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol.
What is the SMILES notation for 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol?
The canonical SMILES for 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol is Nc1cc(C#Cc2ccc(CCc3ccc(S)cc3N)c([N+](=O)[O-])c2)ccc1CCc1ccc(S)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol?
The InChIKey is PHNZVCLGJSJKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c31-27-15-19(3-5-21(27)7-10-24-12-14-26(40)18-30(24)34(37)38)1-2-20-4-6-23(29(16-20)33(35)36)9-8-22-11-13-25(39)17-28(22)32/h3-6,11-18,39-40H,7-10,31-32H2.
What are the key properties of 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol?
3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol has a molecular weight of 570.70 g/mol, XLogP of 6.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[4-[2-[3-amino-4-[2-(2-nitro-4-sulfanylphenyl)ethyl]phenyl]ethynyl]-2-nitrophenyl]ethyl]benzenethiol is sourced from PubChem (CID 102484184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).