3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione

C44H36N4S3 — CID 102463906

IUPAC3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione
SMILESS=C1N2CCCN3C(=S)N(CCCc4ccc5ccc6cccc7ccc4c5c67)S(=C23)N1CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C44H36N4S3/c49-42-45-24-5-25-46-43(50)48(27-4-11-29-13-15-35-19-17-31-7-2-9-33-21-23-37(29)41(35)39(31)33)51(44(45)46)47(42)26-3-10-28-12-14-34-18-16-30-6-1-8-32-20-22-36(28)40(34)38(30)32/h1-2,6-9,12-23H,3-5,10-11,24-27H2
InChIKeySJKYZYCJFVLRLV-UHFFFAOYSA-N
MW717.00 g/mol
LogP10.44
Rot. Bonds8

About 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione

3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione (PubChem CID 102463906) has the molecular formula C44H36N4S3 and a molecular weight of 717.00 g/mol. Its IUPAC name is 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione.

Molecular Properties

Compound Name3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione
PubChem CID102463906
Molecular FormulaC44H36N4S3
Molecular Weight717.00 g/mol
Exact Mass716.21
IUPAC Name3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione
SMILESS=C1N2CCCN3C(=S)N(CCCc4ccc5ccc6cccc7ccc4c5c67)S(=C23)N1CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C44H36N4S3/c49-42-45-24-5-25-46-43(50)48(27-4-11-29-13-15-35-19-17-31-7-2-9-33-21-23-37(29)41(35)39(31)33)51(44(45)46)47(42)26-3-10-28-12-14-34-18-16-30-6-1-8-32-20-22-36(28)40(34)38(30)32/h1-2,6-9,12-23H,3-5,10-11,24-27H2
InChIKeySJKYZYCJFVLRLV-UHFFFAOYSA-N
XLogP10.44
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.00
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione?
The IUPAC name of 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione (CID 102463906) is 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione.
What is the SMILES notation for 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione?
The canonical SMILES for 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione is S=C1N2CCCN3C(=S)N(CCCc4ccc5ccc6cccc7ccc4c5c67)S(=C23)N1CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione?
The InChIKey is SJKYZYCJFVLRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4S3/c49-42-45-24-5-25-46-43(50)48(27-4-11-29-13-15-35-19-17-31-7-2-9-33-21-23-37(29)41(35)39(31)33)51(44(45)46)47(42)26-3-10-28-12-14-34-18-16-30-6-1-8-32-20-22-36(28)40(34)38(30)32/h1-2,6-9,12-23H,3-5,10-11,24-27H2.
What are the key properties of 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione?
3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione has a molecular weight of 717.00 g/mol, XLogP of 10.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-pyren-1-ylpropyl)-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione is sourced from PubChem (CID 102463906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).