6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene

C32H27N — CID 171417966

IUPAC6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
SMILESCc1cc(-c2nccc3c2ccc2c3ccc3c4ccccc4ccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C32H27N/c1-20-17-22(19-23(18-20)32(2,3)4)31-30-14-13-27-26-10-9-21-7-5-6-8-24(21)25(26)11-12-28(27)29(30)15-16-33-31/h5-19H,1-4H3
InChIKeyQJJMWTAKEMNVIW-UHFFFAOYSA-N
MW425.58 g/mol
LogP8.97
Rot. Bonds1

About 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene

6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene (PubChem CID 171417966) has the molecular formula C32H27N and a molecular weight of 425.58 g/mol. Its IUPAC name is 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
PubChem CID171417966
Molecular FormulaC32H27N
Molecular Weight425.58 g/mol
Exact Mass425.21
IUPAC Name6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
SMILESCc1cc(-c2nccc3c2ccc2c3ccc3c4ccccc4ccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C32H27N/c1-20-17-22(19-23(18-20)32(2,3)4)31-30-14-13-27-26-10-9-21-7-5-6-8-24(21)25(26)11-12-28(27)29(30)15-16-33-31/h5-19H,1-4H3
InChIKeyQJJMWTAKEMNVIW-UHFFFAOYSA-N
XLogP8.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene?
The IUPAC name of 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene (CID 171417966) is 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene.
What is the SMILES notation for 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene?
The canonical SMILES for 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene is Cc1cc(-c2nccc3c2ccc2c3ccc3c4ccccc4ccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene?
The InChIKey is QJJMWTAKEMNVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N/c1-20-17-22(19-23(18-20)32(2,3)4)31-30-14-13-27-26-10-9-21-7-5-6-8-24(21)25(26)11-12-28(27)29(30)15-16-33-31/h5-19H,1-4H3.
What are the key properties of 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene?
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene has a molecular weight of 425.58 g/mol, XLogP of 8.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene is sourced from PubChem (CID 171417966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).