N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine

C40H44N2S2 — CID 138753584

IUPACN,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine
SMILESc1ccc2c(c1)Sc1ccccc1C2(NCCNC1(C2CCCCC2)c2ccccc2Sc2ccccc21)C1CCCCC1
InChIInChI=1S/C40H44N2S2/c1-3-15-29(16-4-1)39(31-19-7-11-23-35(31)43-36-24-12-8-20-32(36)39)41-27-28-42-40(30-17-5-2-6-18-30)33-21-9-13-25-37(33)44-38-26-14-10-22-34(38)40/h7-14,19-26,29-30,41-42H,1-6,15-18,27-28H2
InChIKeyHQTYGTGCCAEWQU-UHFFFAOYSA-N
MW616.94 g/mol
LogP10.14
Rot. Bonds7

About N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine

N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine (PubChem CID 138753584) has the molecular formula C40H44N2S2 and a molecular weight of 616.94 g/mol. Its IUPAC name is N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine
PubChem CID138753584
Molecular FormulaC40H44N2S2
Molecular Weight616.94 g/mol
Exact Mass616.29
IUPAC NameN,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine
SMILESc1ccc2c(c1)Sc1ccccc1C2(NCCNC1(C2CCCCC2)c2ccccc2Sc2ccccc21)C1CCCCC1
InChIInChI=1S/C40H44N2S2/c1-3-15-29(16-4-1)39(31-19-7-11-23-35(31)43-36-24-12-8-20-32(36)39)41-27-28-42-40(30-17-5-2-6-18-30)33-21-9-13-25-37(33)44-38-26-14-10-22-34(38)40/h7-14,19-26,29-30,41-42H,1-6,15-18,27-28H2
InChIKeyHQTYGTGCCAEWQU-UHFFFAOYSA-N
XLogP10.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.94
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine (CID 138753584) is N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine is c1ccc2c(c1)Sc1ccccc1C2(NCCNC1(C2CCCCC2)c2ccccc2Sc2ccccc21)C1CCCCC1.
What is the InChIKey of N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine?
The InChIKey is HQTYGTGCCAEWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2S2/c1-3-15-29(16-4-1)39(31-19-7-11-23-35(31)43-36-24-12-8-20-32(36)39)41-27-28-42-40(30-17-5-2-6-18-30)33-21-9-13-25-37(33)44-38-26-14-10-22-34(38)40/h7-14,19-26,29-30,41-42H,1-6,15-18,27-28H2.
What are the key properties of N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine?
N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine has a molecular weight of 616.94 g/mol, XLogP of 10.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(9-cyclohexylthioxanthen-9-yl)ethane-1,2-diamine is sourced from PubChem (CID 138753584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).