2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane

C22H26N2O4S6 — CID 10393342

IUPAC2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
SMILESO=[N+]([O-])c1ccc(C2SCCSCCSC(c3ccc([N+](=O)[O-])cc3)SCCSCCS2)cc1
InChIInChI=1S/C22H26N2O4S6/c25-23(26)19-5-1-17(2-6-19)21-31-13-9-29-11-15-33-22(34-16-12-30-10-14-32-21)18-3-7-20(8-4-18)24(27)28/h1-8,21-22H,9-16H2
InChIKeyDPIXRWOPNHIMGA-UHFFFAOYSA-N
MW574.86 g/mol
LogP7.61
Rot. Bonds4

About 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane

2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane (PubChem CID 10393342) has the molecular formula C22H26N2O4S6 and a molecular weight of 574.86 g/mol. Its IUPAC name is 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane.

Molecular Properties

Compound Name2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
PubChem CID10393342
Molecular FormulaC22H26N2O4S6
Molecular Weight574.86 g/mol
Exact Mass574.02
IUPAC Name2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
SMILESO=[N+]([O-])c1ccc(C2SCCSCCSC(c3ccc([N+](=O)[O-])cc3)SCCSCCS2)cc1
InChIInChI=1S/C22H26N2O4S6/c25-23(26)19-5-1-17(2-6-19)21-31-13-9-29-11-15-33-22(34-16-12-30-10-14-32-21)18-3-7-20(8-4-18)24(27)28/h1-8,21-22H,9-16H2
InChIKeyDPIXRWOPNHIMGA-UHFFFAOYSA-N
XLogP7.61
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.86
LogP ≤ 57.61
H-Bond Donors ≤ 50
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'}

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Related Compounds

CID 134855535
CID 134855535
2-(4-nitrophenyl)thian-4-amine
CID 178190365
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
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8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 2743410
1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
CID 627934
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 26380529
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436

Frequently Asked Questions

What is the IUPAC name of 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane?
The IUPAC name of 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane (CID 10393342) is 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane.
What is the SMILES notation for 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane?
The canonical SMILES for 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane is O=[N+]([O-])c1ccc(C2SCCSCCSC(c3ccc([N+](=O)[O-])cc3)SCCSCCS2)cc1.
What is the InChIKey of 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane?
The InChIKey is DPIXRWOPNHIMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S6/c25-23(26)19-5-1-17(2-6-19)21-31-13-9-29-11-15-33-22(34-16-12-30-10-14-32-21)18-3-7-20(8-4-18)24(27)28/h1-8,21-22H,9-16H2.
What are the key properties of 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane?
2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane has a molecular weight of 574.86 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane is sourced from PubChem (CID 10393342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).