5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene

C34H32N2 — CID 155786820

IUPAC5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene
SMILESCC(C)(C)c1c2ccccc2c(C(C)(C)C)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C34H32N2/c1-33(2,3)27-23-17-11-12-18-24(23)28(34(4,5)6)32-31(27)35-29-25-19-13-7-9-15-21(19)26(30(29)36-32)22-16-10-8-14-20(22)25/h7-18,25-26H,1-6H3
InChIKeySAXKHLGJCLDKFY-UHFFFAOYSA-N
MW468.64 g/mol
LogP8.37
Rot. Bonds

About 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene

5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene (PubChem CID 155786820) has the molecular formula C34H32N2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene
PubChem CID155786820
Molecular FormulaC34H32N2
Molecular Weight468.64 g/mol
Exact Mass468.26
IUPAC Name5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene
SMILESCC(C)(C)c1c2ccccc2c(C(C)(C)C)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C34H32N2/c1-33(2,3)27-23-17-11-12-18-24(23)28(34(4,5)6)32-31(27)35-29-25-19-13-7-9-15-21(19)26(30(29)36-32)22-16-10-8-14-20(22)25/h7-18,25-26H,1-6H3
InChIKeySAXKHLGJCLDKFY-UHFFFAOYSA-N
XLogP8.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene?
The IUPAC name of 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene (CID 155786820) is 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene is CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2nc3c(nc12)C1c2ccccc2C3c2ccccc21.
What is the InChIKey of 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene?
The InChIKey is SAXKHLGJCLDKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2/c1-33(2,3)27-23-17-11-12-18-24(23)28(34(4,5)6)32-31(27)35-29-25-19-13-7-9-15-21(19)26(30(29)36-32)22-16-10-8-14-20(22)25/h7-18,25-26H,1-6H3.
What are the key properties of 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene?
5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene has a molecular weight of 468.64 g/mol, XLogP of 8.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-ditert-butyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 155786820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).