[4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C30H23Cl2N3O2 — CID 3248498

IUPAC[4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C30H23Cl2N3O2/c1-28(2)29(3)12-13-30(28,26-25(29)34-23-14-21(31)22(32)15-24(23)35-26)27(36)37-20-10-8-19(9-11-20)18-6-4-17(16-33)5-7-18/h4-11,14-15H,12-13H2,1-3H3
InChIKeyGKNSDPRETFNBIA-UHFFFAOYSA-N
MW528.44 g/mol
LogP7.41
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

[4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 3248498) has the molecular formula C30H23Cl2N3O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID3248498
Molecular FormulaC30H23Cl2N3O2
Molecular Weight528.44 g/mol
Exact Mass527.12
IUPAC Name[4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C30H23Cl2N3O2/c1-28(2)29(3)12-13-30(28,26-25(29)34-23-14-21(31)22(32)15-24(23)35-26)27(36)37-20-10-8-19(9-11-20)18-6-4-17(16-33)5-7-18/h4-11,14-15H,12-13H2,1-3H3
InChIKeyGKNSDPRETFNBIA-UHFFFAOYSA-N
XLogP7.41
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 3248498) is [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is CC12CCC(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is GKNSDPRETFNBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2/c1-28(2)29(3)12-13-30(28,26-25(29)34-23-14-21(31)22(32)15-24(23)35-26)27(36)37-20-10-8-19(9-11-20)18-6-4-17(16-33)5-7-18/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
[4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 528.44 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 3248498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).