3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine

C34H54N2S — CID 58849492

IUPAC3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine
SMILESCCCCCN(CCCCC)c1cc2c(cc1C)sc1cc(C)c(N(CCCCC)CCCCC)cc12
InChIInChI=1S/C34H54N2S/c1-7-11-15-19-35(20-16-12-8-2)31-25-29-30-26-32(36(21-17-13-9-3)22-18-14-10-4)28(6)24-34(30)37-33(29)23-27(31)5/h23-26H,7-22H2,1-6H3
InChIKeyMYRBYZRLUXCNSH-UHFFFAOYSA-N
MW522.89 g/mol
LogP11.04
Rot. Bonds18

About 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine

3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine (PubChem CID 58849492) has the molecular formula C34H54N2S and a molecular weight of 522.89 g/mol. Its IUPAC name is 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine.

Molecular Properties

Compound Name3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine
PubChem CID58849492
Molecular FormulaC34H54N2S
Molecular Weight522.89 g/mol
Exact Mass522.40
IUPAC Name3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine
SMILESCCCCCN(CCCCC)c1cc2c(cc1C)sc1cc(C)c(N(CCCCC)CCCCC)cc12
InChIInChI=1S/C34H54N2S/c1-7-11-15-19-35(20-16-12-8-2)31-25-29-30-26-32(36(21-17-13-9-3)22-18-14-10-4)28(6)24-34(30)37-33(29)23-27(31)5/h23-26H,7-22H2,1-6H3
InChIKeyMYRBYZRLUXCNSH-UHFFFAOYSA-N
XLogP11.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.89
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 161180059
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CID 88901794
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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine?
The IUPAC name of 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine (CID 58849492) is 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine.
What is the SMILES notation for 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine?
The canonical SMILES for 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine is CCCCCN(CCCCC)c1cc2c(cc1C)sc1cc(C)c(N(CCCCC)CCCCC)cc12.
What is the InChIKey of 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine?
The InChIKey is MYRBYZRLUXCNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2S/c1-7-11-15-19-35(20-16-12-8-2)31-25-29-30-26-32(36(21-17-13-9-3)22-18-14-10-4)28(6)24-34(30)37-33(29)23-27(31)5/h23-26H,7-22H2,1-6H3.
What are the key properties of 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine?
3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine has a molecular weight of 522.89 g/mol, XLogP of 11.04, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine is sourced from PubChem (CID 58849492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).