6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C38H34N2O4S2 — CID 59005564

IUPAC6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCSc1cc(C2CCCC2)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(C2CCCC2)cc1SC)C3=O
InChIInChI=1S/C38H34N2O4S2/c1-45-31-19-23(21-7-3-4-8-21)11-17-29(31)39-35(41)25-13-15-27-34-28(16-14-26(33(25)34)36(39)42)38(44)40(37(27)43)30-18-12-24(20-32(30)46-2)22-9-5-6-10-22/h11-22H,3-10H2,1-2H3
InChIKeyGUYBKSJETTVBBA-UHFFFAOYSA-N
MW646.83 g/mol
LogP9.20
Rot. Bonds6

About 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 59005564) has the molecular formula C38H34N2O4S2 and a molecular weight of 646.83 g/mol. Its IUPAC name is 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID59005564
Molecular FormulaC38H34N2O4S2
Molecular Weight646.83 g/mol
Exact Mass646.20
IUPAC Name6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCSc1cc(C2CCCC2)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(C2CCCC2)cc1SC)C3=O
InChIInChI=1S/C38H34N2O4S2/c1-45-31-19-23(21-7-3-4-8-21)11-17-29(31)39-35(41)25-13-15-27-34-28(16-14-26(33(25)34)36(39)42)38(44)40(37(27)43)30-18-12-24(20-32(30)46-2)22-9-5-6-10-22/h11-22H,3-10H2,1-2H3
InChIKeyGUYBKSJETTVBBA-UHFFFAOYSA-N
XLogP9.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 59005564) is 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CSc1cc(C2CCCC2)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(C2CCCC2)cc1SC)C3=O.
What is the InChIKey of 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is GUYBKSJETTVBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O4S2/c1-45-31-19-23(21-7-3-4-8-21)11-17-29(31)39-35(41)25-13-15-27-34-28(16-14-26(33(25)34)36(39)42)38(44)40(37(27)43)30-18-12-24(20-32(30)46-2)22-9-5-6-10-22/h11-22H,3-10H2,1-2H3.
What are the key properties of 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 646.83 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(4-cyclopentyl-2-methylsulfanylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 59005564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).