3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

C32H30N2S3 — CID 102590937

IUPAC3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
SMILESCCCCc1ccc(-n2c3ccsc3c3sc4c5sccc5n(-c5ccc(CCCC)cc5)c4c32)cc1
InChIInChI=1S/C32H30N2S3/c1-3-5-7-21-9-13-23(14-10-21)33-25-17-19-35-29(25)31-27(33)28-32(37-31)30-26(18-20-36-30)34(28)24-15-11-22(12-16-24)8-6-4-2/h9-20H,3-8H2,1-2H3
InChIKeyZUCYBANEKQAAGZ-UHFFFAOYSA-N
MW538.81 g/mol
LogP10.75
Rot. Bonds8

About 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (PubChem CID 102590937) has the molecular formula C32H30N2S3 and a molecular weight of 538.81 g/mol. Its IUPAC name is 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.

Molecular Properties

Compound Name3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
PubChem CID102590937
Molecular FormulaC32H30N2S3
Molecular Weight538.81 g/mol
Exact Mass538.16
IUPAC Name3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
SMILESCCCCc1ccc(-n2c3ccsc3c3sc4c5sccc5n(-c5ccc(CCCC)cc5)c4c32)cc1
InChIInChI=1S/C32H30N2S3/c1-3-5-7-21-9-13-23(14-10-21)33-25-17-19-35-29(25)31-27(33)28-32(37-31)30-26(18-20-36-30)34(28)24-15-11-22(12-16-24)8-6-4-2/h9-20H,3-8H2,1-2H3
InChIKeyZUCYBANEKQAAGZ-UHFFFAOYSA-N
XLogP10.75
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The IUPAC name of 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (CID 102590937) is 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.
What is the SMILES notation for 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The canonical SMILES for 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is CCCCc1ccc(-n2c3ccsc3c3sc4c5sccc5n(-c5ccc(CCCC)cc5)c4c32)cc1.
What is the InChIKey of 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The InChIKey is ZUCYBANEKQAAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2S3/c1-3-5-7-21-9-13-23(14-10-21)33-25-17-19-35-29(25)31-27(33)28-32(37-31)30-26(18-20-36-30)34(28)24-15-11-22(12-16-24)8-6-4-2/h9-20H,3-8H2,1-2H3.
What are the key properties of 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene has a molecular weight of 538.81 g/mol, XLogP of 10.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is sourced from PubChem (CID 102590937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).