2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole

C31H31NS6 — CID 11767241

IUPAC2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCCCCSC1=C(SCCCC)SC(=c2c3ccccc3c(=C3Sc4cn(C)cc4S3)c3ccccc23)S1
InChIInChI=1S/C31H31NS6/c1-4-6-16-33-30-31(34-17-7-5-2)38-29(37-30)27-22-14-10-8-12-20(22)26(21-13-9-11-15-23(21)27)28-35-24-18-32(3)19-25(24)36-28/h8-15,18-19H,4-7,16-17H2,1-3H3
InChIKeyPYEHORZHBAAPSQ-UHFFFAOYSA-N
MW610.00 g/mol
LogP10.03
Rot. Bonds8

About 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole

2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 11767241) has the molecular formula C31H31NS6 and a molecular weight of 610.00 g/mol. Its IUPAC name is 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID11767241
Molecular FormulaC31H31NS6
Molecular Weight610.00 g/mol
Exact Mass609.08
IUPAC Name2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCCCCSC1=C(SCCCC)SC(=c2c3ccccc3c(=C3Sc4cn(C)cc4S3)c3ccccc23)S1
InChIInChI=1S/C31H31NS6/c1-4-6-16-33-30-31(34-17-7-5-2)38-29(37-30)27-22-14-10-8-12-20(22)26(21-13-9-11-15-23(21)27)28-35-24-18-32(3)19-25(24)36-28/h8-15,18-19H,4-7,16-17H2,1-3H3
InChIKeyPYEHORZHBAAPSQ-UHFFFAOYSA-N
XLogP10.03
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.00
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole (CID 11767241) is 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole.
What is the SMILES notation for 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole is CCCCSC1=C(SCCCC)SC(=c2c3ccccc3c(=C3Sc4cn(C)cc4S3)c3ccccc23)S1.
What is the InChIKey of 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is PYEHORZHBAAPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NS6/c1-4-6-16-33-30-31(34-17-7-5-2)38-29(37-30)27-22-14-10-8-12-20(22)26(21-13-9-11-15-23(21)27)28-35-24-18-32(3)19-25(24)36-28/h8-15,18-19H,4-7,16-17H2,1-3H3.
What are the key properties of 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole?
2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 610.00 g/mol, XLogP of 10.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 11767241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).