4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C55H63N3S7 — CID 58129788

IUPAC4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCC1(CCCCCC)c2ccsc2-c2sc(-c3ccc(-c4cnc(-c5ccc(-c6cc7c(s6)-c6sccc6C7(CCCCCC)CCCCCC)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C55H63N3S7/c1-5-9-13-17-27-54(28-18-14-10-6-2)37-25-31-59-50(37)52-39(54)33-45(63-52)42-22-21-41(61-42)36-35-56-48(49-47(36)57-65-58-49)44-24-23-43(62-44)46-34-40-53(64-46)51-38(26-32-60-51)55(40,29-19-15-11-7-3)30-20-16-12-8-4/h21-26,31-35H,5-20,27-30H2,1-4H3
InChIKeyBHWFYWPRLCQZCX-UHFFFAOYSA-N
MW990.60 g/mol
LogP20.54
Rot. Bonds24

About 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 58129788) has the molecular formula C55H63N3S7 and a molecular weight of 990.60 g/mol. Its IUPAC name is 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID58129788
Molecular FormulaC55H63N3S7
Molecular Weight990.60 g/mol
Exact Mass989.31
IUPAC Name4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCC1(CCCCCC)c2ccsc2-c2sc(-c3ccc(-c4cnc(-c5ccc(-c6cc7c(s6)-c6sccc6C7(CCCCCC)CCCCCC)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C55H63N3S7/c1-5-9-13-17-27-54(28-18-14-10-6-2)37-25-31-59-50(37)52-39(54)33-45(63-52)42-22-21-41(61-42)36-35-56-48(49-47(36)57-65-58-49)44-24-23-43(62-44)46-34-40-53(64-46)51-38(26-32-60-51)55(40,29-19-15-11-7-3)30-20-16-12-8-4/h21-26,31-35H,5-20,27-30H2,1-4H3
InChIKeyBHWFYWPRLCQZCX-UHFFFAOYSA-N
XLogP20.54
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.60
LogP ≤ 520.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 58129788) is 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCCC1(CCCCCC)c2ccsc2-c2sc(-c3ccc(-c4cnc(-c5ccc(-c6cc7c(s6)-c6sccc6C7(CCCCCC)CCCCCC)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is BHWFYWPRLCQZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N3S7/c1-5-9-13-17-27-54(28-18-14-10-6-2)37-25-31-59-50(37)52-39(54)33-45(63-52)42-22-21-41(61-42)36-35-56-48(49-47(36)57-65-58-49)44-24-23-43(62-44)46-34-40-53(64-46)51-38(26-32-60-51)55(40,29-19-15-11-7-3)30-20-16-12-8-4/h21-26,31-35H,5-20,27-30H2,1-4H3.
What are the key properties of 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 990.60 g/mol, XLogP of 20.54, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 58129788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).