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

C29H21Cl3N6S — CID 98368232

IUPAC(1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESN#C[C@]12CN(c3ccc(Cl)cc3)C[C@](C#N)(C(=S)N3CN(c4ccc(Cl)cc4)CN=C31)[C@H]2c1ccccc1Cl
InChIInChI=1S/C29H21Cl3N6S/c30-19-5-9-21(10-6-19)36-15-28(13-33)25(23-3-1-2-4-24(23)32)29(14-34,16-36)27(39)38-18-37(17-35-26(28)38)22-11-7-20(31)8-12-22/h1-12,25H,15-18H2/t25-,28+,29-/m0/s1
InChIKeyHHKBJABBAMJMRE-OYFGVDPJSA-N
MW591.96 g/mol
LogP6.75
Rot. Bonds3

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

(1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (PubChem CID 98368232) has the molecular formula C29H21Cl3N6S and a molecular weight of 591.96 g/mol. Its IUPAC name is (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.

Molecular Properties

Compound Name(1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
PubChem CID98368232
Molecular FormulaC29H21Cl3N6S
Molecular Weight591.96 g/mol
Exact Mass590.06
IUPAC Name(1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESN#C[C@]12CN(c3ccc(Cl)cc3)C[C@](C#N)(C(=S)N3CN(c4ccc(Cl)cc4)CN=C31)[C@H]2c1ccccc1Cl
InChIInChI=1S/C29H21Cl3N6S/c30-19-5-9-21(10-6-19)36-15-28(13-33)25(23-3-1-2-4-24(23)32)29(14-34,16-36)27(39)38-18-37(17-35-26(28)38)22-11-7-20(31)8-12-22/h1-12,25H,15-18H2/t25-,28+,29-/m0/s1
InChIKeyHHKBJABBAMJMRE-OYFGVDPJSA-N
XLogP6.75
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.96
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile 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 (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The IUPAC name of (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (CID 98368232) is (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-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,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The canonical SMILES for (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is N#C[C@]12CN(c3ccc(Cl)cc3)C[C@](C#N)(C(=S)N3CN(c4ccc(Cl)cc4)CN=C31)[C@H]2c1ccccc1Cl.
What is the InChIKey of (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The InChIKey is HHKBJABBAMJMRE-OYFGVDPJSA-N. The full InChI is InChI=1S/C29H21Cl3N6S/c30-19-5-9-21(10-6-19)36-15-28(13-33)25(23-3-1-2-4-24(23)32)29(14-34,16-36)27(39)38-18-37(17-35-26(28)38)22-11-7-20(31)8-12-22/h1-12,25H,15-18H2/t25-,28+,29-/m0/s1.
What are the key properties of (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
(1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile has a molecular weight of 591.96 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is sourced from PubChem (CID 98368232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).