2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol

C34H36N2O5S — CID 70475207

IUPAC2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol
SMILESCC(CO)(NCc1ccc2oc3ccccc3c2c1)C(O)C(O)C(C)(CO)NCc1c2ccccc2cc2sccc12
InChIInChI=1S/C34H36N2O5S/c1-33(19-37,35-17-21-11-12-29-26(15-21)24-9-5-6-10-28(24)41-29)31(39)32(40)34(2,20-38)36-18-27-23-8-4-3-7-22(23)16-30-25(27)13-14-42-30/h3-16,31-32,35-40H,17-20H2,1-2H3
InChIKeyPGFUWVQLBHFSFP-UHFFFAOYSA-N
MW584.74 g/mol
LogP5.06
Rot. Bonds11

About 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol

2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol (PubChem CID 70475207) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol.

Molecular Properties

Compound Name2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol
PubChem CID70475207
Molecular FormulaC34H36N2O5S
Molecular Weight584.74 g/mol
Exact Mass584.23
IUPAC Name2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol
SMILESCC(CO)(NCc1ccc2oc3ccccc3c2c1)C(O)C(O)C(C)(CO)NCc1c2ccccc2cc2sccc12
InChIInChI=1S/C34H36N2O5S/c1-33(19-37,35-17-21-11-12-29-26(15-21)24-9-5-6-10-28(24)41-29)31(39)32(40)34(2,20-38)36-18-27-23-8-4-3-7-22(23)16-30-25(27)13-14-42-30/h3-16,31-32,35-40H,17-20H2,1-2H3
InChIKeyPGFUWVQLBHFSFP-UHFFFAOYSA-N
XLogP5.06
TPSA118.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 55.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol with MolForge

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Related Compounds

2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol
CID 13375380
2-(2-methylpropyl)dibenzofuran
CID 59877560
2-dibenzofuran-2-ylethanol
CID 567048
N-(dibenzofuran-2-ylmethyl)propan-1-amine
CID 19048253
1-(dibenzofuran-3-ylmethyl)-2-methylhydrazine;hydrochloride
CID 159122805
1-dibenzofuran-2-ylpropan-2-amine
CID 42647881
1-(5-dibenzofuran-2-ylthiophen-3-yl)-N-methylmethanamine
CID 63424251
2-[3-[6,10-bis(3-dibenzofuran-2-ylpropyl)triphenylen-2-yl]propyl]dibenzofuran
CID 59412017
2-([1]benzofuro[5,4-b][1]benzofuran-9-ylmethylamino)-2-methylpropane-1,3-diol
CID 15170266
5-dibenzofuran-2-yl-N,3-dimethylpentan-1-amine
CID 65304674
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol
CID 82759972
N-[(4-propan-2-ylphenyl)methyl]dibenzofuran-2-amine
CID 142075806

Frequently Asked Questions

What is the IUPAC name of 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol?
The IUPAC name of 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol (CID 70475207) is 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol.
What is the SMILES notation for 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol?
The canonical SMILES for 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol is CC(CO)(NCc1ccc2oc3ccccc3c2c1)C(O)C(O)C(C)(CO)NCc1c2ccccc2cc2sccc12.
What is the InChIKey of 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol?
The InChIKey is PGFUWVQLBHFSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-33(19-37,35-17-21-11-12-29-26(15-21)24-9-5-6-10-28(24)41-29)31(39)32(40)34(2,20-38)36-18-27-23-8-4-3-7-22(23)16-30-25(27)13-14-42-30/h3-16,31-32,35-40H,17-20H2,1-2H3.
What are the key properties of 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol?
2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol has a molecular weight of 584.74 g/mol, XLogP of 5.06, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol is sourced from PubChem (CID 70475207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).