14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C33H42N4 — CID 138507432

IUPAC14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1(C)c2ccccc2N2c3nc(CC(C)(C)C)c(CC(C)(C)C)nc3N(c3ccccc3)C2C1C
InChIInChI=1S/C33H42N4/c1-10-33(9)22(2)30-36(23-16-12-11-13-17-23)28-29(37(30)27-19-15-14-18-24(27)33)35-26(21-32(6,7)8)25(34-28)20-31(3,4)5/h10-19,22,30H,1,20-21H2,2-9H3
InChIKeyPWDUJBNMBZYCRJ-UHFFFAOYSA-N
MW494.73 g/mol
LogP8.36
Rot. Bonds4

About 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 138507432) has the molecular formula C33H42N4 and a molecular weight of 494.73 g/mol. Its IUPAC name is 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID138507432
Molecular FormulaC33H42N4
Molecular Weight494.73 g/mol
Exact Mass494.34
IUPAC Name14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1(C)c2ccccc2N2c3nc(CC(C)(C)C)c(CC(C)(C)C)nc3N(c3ccccc3)C2C1C
InChIInChI=1S/C33H42N4/c1-10-33(9)22(2)30-36(23-16-12-11-13-17-23)28-29(37(30)27-19-15-14-18-24(27)33)35-26(21-32(6,7)8)25(34-28)20-31(3,4)5/h10-19,22,30H,1,20-21H2,2-9H3
InChIKeyPWDUJBNMBZYCRJ-UHFFFAOYSA-N
XLogP8.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 138507432) is 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CC1(C)c2ccccc2N2c3nc(CC(C)(C)C)c(CC(C)(C)C)nc3N(c3ccccc3)C2C1C.
What is the InChIKey of 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is PWDUJBNMBZYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4/c1-10-33(9)22(2)30-36(23-16-12-11-13-17-23)28-29(37(30)27-19-15-14-18-24(27)33)35-26(21-32(6,7)8)25(34-28)20-31(3,4)5/h10-19,22,30H,1,20-21H2,2-9H3.
What are the key properties of 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 494.73 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-bis(2,2-dimethylpropyl)-8-ethenyl-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 138507432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).