trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine

C44H38N2S2 — CID 146036748

IUPACtrans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine
SMILESc1ccc(C2(N[C@@H]3CCCC[C@H]3NC3(c4ccccc4)c4ccccc4Sc4ccccc43)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C44H38N2S2/c1-3-17-31(18-4-1)43(33-21-7-13-27-39(33)47-40-28-14-8-22-34(40)43)45-37-25-11-12-26-38(37)46-44(32-19-5-2-6-20-32)35-23-9-15-29-41(35)48-42-30-16-10-24-36(42)44/h1-10,13-24,27-30,37-38,45-46H,11-12,25-26H2/t37-,38-/m1/s1
InChIKeyBGHDVVMITZWHSS-XPSQVAKYSA-N
MW658.94 g/mol
LogP10.39
Rot. Bonds6

About trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine (PubChem CID 146036748) has the molecular formula C44H38N2S2 and a molecular weight of 658.94 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine
PubChem CID146036748
Molecular FormulaC44H38N2S2
Molecular Weight658.94 g/mol
Exact Mass658.25
IUPAC Nametrans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine
SMILESc1ccc(C2(N[C@@H]3CCCC[C@H]3NC3(c4ccccc4)c4ccccc4Sc4ccccc43)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C44H38N2S2/c1-3-17-31(18-4-1)43(33-21-7-13-27-39(33)47-40-28-14-8-22-34(40)43)45-37-25-11-12-26-38(37)46-44(32-19-5-2-6-20-32)35-23-9-15-29-41(35)48-42-30-16-10-24-36(42)44/h1-10,13-24,27-30,37-38,45-46H,11-12,25-26H2/t37-,38-/m1/s1
InChIKeyBGHDVVMITZWHSS-XPSQVAKYSA-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

Analyze trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine (CID 146036748) is trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine is c1ccc(C2(N[C@@H]3CCCC[C@H]3NC3(c4ccccc4)c4ccccc4Sc4ccccc43)c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine?
The InChIKey is BGHDVVMITZWHSS-XPSQVAKYSA-N. The full InChI is InChI=1S/C44H38N2S2/c1-3-17-31(18-4-1)43(33-21-7-13-27-39(33)47-40-28-14-8-22-34(40)43)45-37-25-11-12-26-38(37)46-44(32-19-5-2-6-20-32)35-23-9-15-29-41(35)48-42-30-16-10-24-36(42)44/h1-10,13-24,27-30,37-38,45-46H,11-12,25-26H2/t37-,38-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-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 trans-(1R,2R)-1-N,2-N-bis(9-phenylthioxanthen-9-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 146036748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).