12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C31H32N2 — CID 170398465

IUPAC12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESCc1ccccc1C(C)(C)c1nc2c3ccccc3c3cccc4c3n2c1C(C)(C)C4(C)C
InChIInChI=1S/C31H32N2/c1-19-13-8-11-17-23(19)29(2,3)26-27-31(6,7)30(4,5)24-18-12-16-21-20-14-9-10-15-22(20)28(32-26)33(27)25(21)24/h8-18H,1-7H3
InChIKeyAMFWAYJPQFDUMJ-UHFFFAOYSA-N
MW432.61 g/mol
LogP7.84
Rot. Bonds2

About 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (PubChem CID 170398465) has the molecular formula C31H32N2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

Molecular Properties

Compound Name12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
PubChem CID170398465
Molecular FormulaC31H32N2
Molecular Weight432.61 g/mol
Exact Mass432.26
IUPAC Name12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESCc1ccccc1C(C)(C)c1nc2c3ccccc3c3cccc4c3n2c1C(C)(C)C4(C)C
InChIInChI=1S/C31H32N2/c1-19-13-8-11-17-23(19)29(2,3)26-27-31(6,7)30(4,5)24-18-12-16-21-20-14-9-10-15-22(20)28(32-26)33(27)25(21)24/h8-18H,1-7H3
InChIKeyAMFWAYJPQFDUMJ-UHFFFAOYSA-N
XLogP7.84
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The IUPAC name of 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 170398465) is 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.
What is the SMILES notation for 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The canonical SMILES for 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is Cc1ccccc1C(C)(C)c1nc2c3ccccc3c3cccc4c3n2c1C(C)(C)C4(C)C.
What is the InChIKey of 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The InChIKey is AMFWAYJPQFDUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2/c1-19-13-8-11-17-23(19)29(2,3)26-27-31(6,7)30(4,5)24-18-12-16-21-20-14-9-10-15-22(20)28(32-26)33(27)25(21)24/h8-18H,1-7H3.
What are the key properties of 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene has a molecular weight of 432.61 g/mol, XLogP of 7.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is sourced from PubChem (CID 170398465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).