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

C31H27ClN6S — CID 124771248

IUPAC(1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESCc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(C)cc4)C[C@@]3(C#N)[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C31H27ClN6S/c1-21-7-11-23(12-8-21)36-17-30(15-33)27(25-5-3-4-6-26(25)32)31(16-34,18-36)29(39)38-20-37(19-35-28(30)38)24-13-9-22(2)10-14-24/h3-14,27H,17-20H2,1-2H3/t27-,30+,31+/m1/s1
InChIKeyJBQIDLRIDQOVOZ-RDAHNBDFSA-N
MW551.12 g/mol
LogP6.06
Rot. Bonds3

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

(1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (PubChem CID 124771248) has the molecular formula C31H27ClN6S and a molecular weight of 551.12 g/mol. Its IUPAC name is (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.

Molecular Properties

Compound Name(1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
PubChem CID124771248
Molecular FormulaC31H27ClN6S
Molecular Weight551.12 g/mol
Exact Mass550.17
IUPAC Name(1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESCc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(C)cc4)C[C@@]3(C#N)[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C31H27ClN6S/c1-21-7-11-23(12-8-21)36-17-30(15-33)27(25-5-3-4-6-26(25)32)31(16-34,18-36)29(39)38-20-37(19-35-28(30)38)24-13-9-22(2)10-14-24/h3-14,27H,17-20H2,1-2H3/t27-,30+,31+/m1/s1
InChIKeyJBQIDLRIDQOVOZ-RDAHNBDFSA-N
XLogP6.06
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.12
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The IUPAC name of (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (CID 124771248) is (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.
What is the SMILES notation for (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The canonical SMILES for (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is Cc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(C)cc4)C[C@@]3(C#N)[C@H]2c2ccccc2Cl)cc1.
What is the InChIKey of (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The InChIKey is JBQIDLRIDQOVOZ-RDAHNBDFSA-N. The full InChI is InChI=1S/C31H27ClN6S/c1-21-7-11-23(12-8-21)36-17-30(15-33)27(25-5-3-4-6-26(25)32)31(16-34,18-36)29(39)38-20-37(19-35-28(30)38)24-13-9-22(2)10-14-24/h3-14,27H,17-20H2,1-2H3/t27-,30+,31+/m1/s1.
What are the key properties of (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
(1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile has a molecular weight of 551.12 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is sourced from PubChem (CID 124771248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).