8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene

C34H31N5 — CID 4285177

IUPAC8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(C(C)C)cc1)N1C(=N2)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H31N5/c1-23(2)26-18-20-27(21-19-26)32-31-24(3)36-39(28-14-8-5-9-15-28)33(31)35-34-37(22-25-12-6-4-7-13-25)29-16-10-11-17-30(29)38(32)34/h4-21,23,32H,22H2,1-3H3
InChIKeyAMEUHYBXESEOSO-UHFFFAOYSA-N
MW509.66 g/mol
LogP7.92
Rot. Bonds5

About 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene

8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene (PubChem CID 4285177) has the molecular formula C34H31N5 and a molecular weight of 509.66 g/mol. Its IUPAC name is 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene.

Molecular Properties

Compound Name8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene
PubChem CID4285177
Molecular FormulaC34H31N5
Molecular Weight509.66 g/mol
Exact Mass509.26
IUPAC Name8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(C(C)C)cc1)N1C(=N2)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H31N5/c1-23(2)26-18-20-27(21-19-26)32-31-24(3)36-39(28-14-8-5-9-15-28)33(31)35-34-37(22-25-12-6-4-7-13-25)29-16-10-11-17-30(29)38(32)34/h4-21,23,32H,22H2,1-3H3
InChIKeyAMEUHYBXESEOSO-UHFFFAOYSA-N
XLogP7.92
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene?
The IUPAC name of 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene (CID 4285177) is 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene.
What is the SMILES notation for 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene?
The canonical SMILES for 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene is Cc1nn(-c2ccccc2)c2c1C(c1ccc(C(C)C)cc1)N1C(=N2)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene?
The InChIKey is AMEUHYBXESEOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5/c1-23(2)26-18-20-27(21-19-26)32-31-24(3)36-39(28-14-8-5-9-15-28)33(31)35-34-37(22-25-12-6-4-7-13-25)29-16-10-11-17-30(29)38(32)34/h4-21,23,32H,22H2,1-3H3.
What are the key properties of 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene?
8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene has a molecular weight of 509.66 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-14-methyl-12-phenyl-16-(4-propan-2-ylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene is sourced from PubChem (CID 4285177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).