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

C29H21Cl2N3O2 — CID 18834749

IUPAC[4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/C29H21Cl2N3O2/c1-28(2)20-11-12-29(28,26-25(20)33-23-13-21(30)22(31)14-24(23)34-26)27(35)36-19-9-7-18(8-10-19)17-5-3-16(15-32)4-6-17/h3-10,13-14,20H,11-12H2,1-2H3
InChIKeyVOQLKSVLVKNGSL-UHFFFAOYSA-N
MW514.41 g/mol
LogP7.24
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-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-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 18834749) has the molecular formula C29H21Cl2N3O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-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-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID18834749
Molecular FormulaC29H21Cl2N3O2
Molecular Weight514.41 g/mol
Exact Mass513.10
IUPAC Name[4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/C29H21Cl2N3O2/c1-28(2)20-11-12-29(28,26-25(20)33-23-13-21(30)22(31)14-24(23)34-26)27(35)36-19-9-7-18(8-10-19)17-5-3-16(15-32)4-6-17/h3-10,13-14,20H,11-12H2,1-2H3
InChIKeyVOQLKSVLVKNGSL-UHFFFAOYSA-N
XLogP7.24
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 57.24
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-15,15-dimethyl-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-15,15-dimethyl-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-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 18834749) is [4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-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-15,15-dimethyl-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-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is CC1(C)C2CCC1(C(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)c1nc3cc(Cl)c(Cl)cc3nc12.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is VOQLKSVLVKNGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O2/c1-28(2)20-11-12-29(28,26-25(20)33-23-13-21(30)22(31)14-24(23)34-26)27(35)36-19-9-7-18(8-10-19)17-5-3-16(15-32)4-6-17/h3-10,13-14,20H,11-12H2,1-2H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-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-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 514.41 g/mol, XLogP of 7.24, 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-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 18834749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).