16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene

C27H24N6 — CID 140886680

IUPAC16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
SMILESCc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5cccnc5)ccc4ncc3n12
InChIInChI=1S/C27H24N6/c1-17-30-31-26-32(17)24-16-29-23-12-7-18(19-6-5-13-28-15-19)14-22(23)25(24)33(26)21-10-8-20(9-11-21)27(2,3)4/h5-16H,1-4H3
InChIKeyFEULHKQKYXQFRW-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.89
Rot. Bonds2

About 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene

16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene (PubChem CID 140886680) has the molecular formula C27H24N6 and a molecular weight of 432.53 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene.

Molecular Properties

Compound Name16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
PubChem CID140886680
Molecular FormulaC27H24N6
Molecular Weight432.53 g/mol
Exact Mass432.21
IUPAC Name16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
SMILESCc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5cccnc5)ccc4ncc3n12
InChIInChI=1S/C27H24N6/c1-17-30-31-26-32(17)24-16-29-23-12-7-18(19-6-5-13-28-15-19)14-22(23)25(24)33(26)21-10-8-20(9-11-21)27(2,3)4/h5-16H,1-4H3
InChIKeyFEULHKQKYXQFRW-UHFFFAOYSA-N
XLogP5.89
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The IUPAC name of 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene (CID 140886680) is 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene.
What is the SMILES notation for 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The canonical SMILES for 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene is Cc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5cccnc5)ccc4ncc3n12.
What is the InChIKey of 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The InChIKey is FEULHKQKYXQFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6/c1-17-30-31-26-32(17)24-16-29-23-12-7-18(19-6-5-13-28-15-19)14-22(23)25(24)33(26)21-10-8-20(9-11-21)27(2,3)4/h5-16H,1-4H3.
What are the key properties of 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene has a molecular weight of 432.53 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene is sourced from PubChem (CID 140886680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).