[4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate

C32H29N3O2 — CID 3265806

IUPAC[4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(-c4ccc(C#N)cc4)cc2)CCC3(C)C1(C)C
InChIInChI=1S/C32H29N3O2/c1-19-16-25-26(17-20(19)2)35-28-27(34-25)31(5)14-15-32(28,30(31,3)4)29(36)37-24-12-10-23(11-13-24)22-8-6-21(18-33)7-9-22/h6-13,16-17H,14-15H2,1-5H3
InChIKeyANNADRGDAIFMBO-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.72
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate

[4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate (PubChem CID 3265806) has the molecular formula C32H29N3O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
PubChem CID3265806
Molecular FormulaC32H29N3O2
Molecular Weight487.60 g/mol
Exact Mass487.23
IUPAC Name[4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(-c4ccc(C#N)cc4)cc2)CCC3(C)C1(C)C
InChIInChI=1S/C32H29N3O2/c1-19-16-25-26(17-20(19)2)35-28-27(34-25)31(5)14-15-32(28,30(31,3)4)29(36)37-24-12-10-23(11-13-24)22-8-6-21(18-33)7-9-22/h6-13,16-17H,14-15H2,1-5H3
InChIKeyANNADRGDAIFMBO-UHFFFAOYSA-N
XLogP6.72
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.72
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] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate (CID 3265806) is [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate is Cc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(-c4ccc(C#N)cc4)cc2)CCC3(C)C1(C)C.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The InChIKey is ANNADRGDAIFMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O2/c1-19-16-25-26(17-20(19)2)35-28-27(34-25)31(5)14-15-32(28,30(31,3)4)29(36)37-24-12-10-23(11-13-24)22-8-6-21(18-33)7-9-22/h6-13,16-17H,14-15H2,1-5H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
[4-(4-cyanophenyl)phenyl] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 6.72, 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] 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate is sourced from PubChem (CID 3265806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).