(1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile

C30H24Cl2N6OS — CID 98451553

About (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile

(1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (PubChem CID 98451553) has the molecular formula C30H24Cl2N6OS and a molecular weight of 587.54 g/mol. Its IUPAC name is (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.

Molecular Properties

• Compound Name: (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
• PubChem CID: 98451553
• Molecular Formula: C30H24Cl2N6OS
• Molecular Weight: 587.54 g/mol
• Exact Mass: 586.11
• IUPAC Name: (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
• SMILES: COc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccc(Cl)cc3)C[C@@]1(C#N)C1=NCN(c3ccc(Cl)cc3)CN1C2=S
• InChI: InChI=1S/C30H24Cl2N6OS/c1-39-25-5-3-2-4-24(25)26-29(14-33)16-36(22-10-6-20(31)7-11-22)17-30(26,15-34)28(40)38-19-37(18-35-27(29)38)23-12-8-21(32)9-13-23/h2-13,26H,16-19H2,1H3/t26-,29-,30-/m1/s1
• InChIKey: MFEAECZNRKUUOE-KXTWMDTESA-N
• XLogP: 6.10
• TPSA: 78.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?

The IUPAC name of (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (CID 98451553) is (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.

What is the SMILES notation for (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?

The canonical SMILES for (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is COc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccc(Cl)cc3)C[C@@]1(C#N)C1=NCN(c3ccc(Cl)cc3)CN1C2=S.

What is the InChIKey of (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?

The InChIKey is MFEAECZNRKUUOE-KXTWMDTESA-N. The full InChI is InChI=1S/C30H24Cl2N6OS/c1-39-25-5-3-2-4-24(25)26-29(14-33)16-36(22-10-6-20(31)7-11-22)17-30(26,15-34)28(40)38-19-37(18-35-27(29)38)23-12-8-21(32)9-13-23/h2-13,26H,16-19H2,1H3/t26-,29-,30-/m1/s1.

What are the key properties of (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?

(1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile has a molecular weight of 587.54 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is sourced from PubChem (CID 98451553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).