1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine

C44H38N2S2 — CID 137321438

IUPAC1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine
SMILESc1ccc(C2(NC3CCC(NC4(c5ccccc5)c5ccccc5Sc5ccccc54)CC3)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C44H38N2S2/c1-3-15-31(16-4-1)43(35-19-7-11-23-39(35)47-40-24-12-8-20-36(40)43)45-33-27-29-34(30-28-33)46-44(32-17-5-2-6-18-32)37-21-9-13-25-41(37)48-42-26-14-10-22-38(42)44/h1-26,33-34,45-46H,27-30H2
InChIKeyPIXLERZMLVWUAD-UHFFFAOYSA-N
MW658.94 g/mol
LogP10.39
Rot. Bonds6

About 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine

1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine (PubChem CID 137321438) has the molecular formula C44H38N2S2 and a molecular weight of 658.94 g/mol. Its IUPAC name is 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine
PubChem CID137321438
Molecular FormulaC44H38N2S2
Molecular Weight658.94 g/mol
Exact Mass658.25
IUPAC Name1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine
SMILESc1ccc(C2(NC3CCC(NC4(c5ccccc5)c5ccccc5Sc5ccccc54)CC3)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C44H38N2S2/c1-3-15-31(16-4-1)43(35-19-7-11-23-39(35)47-40-24-12-8-20-36(40)43)45-33-27-29-34(30-28-33)46-44(32-17-5-2-6-18-32)37-21-9-13-25-41(37)48-42-26-14-10-22-38(42)44/h1-26,33-34,45-46H,27-30H2
InChIKeyPIXLERZMLVWUAD-UHFFFAOYSA-N
XLogP10.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.94
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine (CID 137321438) is 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine is c1ccc(C2(NC3CCC(NC4(c5ccccc5)c5ccccc5Sc5ccccc54)CC3)c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine?
The InChIKey is PIXLERZMLVWUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2S2/c1-3-15-31(16-4-1)43(35-19-7-11-23-39(35)47-40-24-12-8-20-36(40)43)45-33-27-29-34(30-28-33)46-44(32-17-5-2-6-18-32)37-21-9-13-25-41(37)48-42-26-14-10-22-38(42)44/h1-26,33-34,45-46H,27-30H2.
What are the key properties of 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine?
1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine has a molecular weight of 658.94 g/mol, XLogP of 10.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 137321438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).