4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C30H20Cl2N4O4S2 — CID 2842828

IUPAC4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESO=C1C2C(C(=O)N1c1cccc(Cl)c1)N1C(c3cccs3)C3C(=O)N(c4cccc(Cl)c4)C(=O)C3N1C2c1cccs1
InChIInChI=1S/C30H20Cl2N4O4S2/c31-15-5-1-7-17(13-15)33-27(37)21-23(19-9-3-11-41-19)36-26-22(24(20-10-4-12-42-20)35(36)25(21)29(33)39)28(38)34(30(26)40)18-8-2-6-16(32)14-18/h1-14,21-26H
InChIKeyAFGWKLNAYAEFJO-UHFFFAOYSA-N
MW635.55 g/mol
LogP5.56
Rot. Bonds4

About 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 2842828) has the molecular formula C30H20Cl2N4O4S2 and a molecular weight of 635.55 g/mol. Its IUPAC name is 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID2842828
Molecular FormulaC30H20Cl2N4O4S2
Molecular Weight635.55 g/mol
Exact Mass634.03
IUPAC Name4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESO=C1C2C(C(=O)N1c1cccc(Cl)c1)N1C(c3cccs3)C3C(=O)N(c4cccc(Cl)c4)C(=O)C3N1C2c1cccs1
InChIInChI=1S/C30H20Cl2N4O4S2/c31-15-5-1-7-17(13-15)33-27(37)21-23(19-9-3-11-41-19)36-26-22(24(20-10-4-12-42-20)35(36)25(21)29(33)39)28(38)34(30(26)40)18-8-2-6-16(32)14-18/h1-14,21-26H
InChIKeyAFGWKLNAYAEFJO-UHFFFAOYSA-N
XLogP5.56
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The IUPAC name of 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 2842828) is 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.
What is the SMILES notation for 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The canonical SMILES for 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is O=C1C2C(C(=O)N1c1cccc(Cl)c1)N1C(c3cccs3)C3C(=O)N(c4cccc(Cl)c4)C(=O)C3N1C2c1cccs1.
What is the InChIKey of 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The InChIKey is AFGWKLNAYAEFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N4O4S2/c31-15-5-1-7-17(13-15)33-27(37)21-23(19-9-3-11-41-19)36-26-22(24(20-10-4-12-42-20)35(36)25(21)29(33)39)28(38)34(30(26)40)18-8-2-6-16(32)14-18/h1-14,21-26H.
What are the key properties of 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 635.55 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 2842828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).