(16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine

C30H42FN5 — CID 154969676

IUPAC(16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine
SMILESC=C1CCc2ccc(F)cc2C(=C)N2CCCCC2C(=N/C)/C=C(C)/N=C(C)\C=C(/C)N(C)CCN1
InChIInChI=1S/C30H42FN5/c1-21-11-12-26-13-14-27(31)20-28(26)25(5)36-16-9-8-10-30(36)29(32-6)19-23(3)34-22(2)18-24(4)35(7)17-15-33-21/h13-14,18-20,30,33H,1,5,8-12,15-17H2,2-4,6-7H3/b23-19+,24-18+,32-29+,34-22-
InChIKeyHMKCWUCIVLTSSH-ZZSWYUNJSA-N
MW491.70 g/mol
LogP5.97
Rot. Bonds

About (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine

(16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine (PubChem CID 154969676) has the molecular formula C30H42FN5 and a molecular weight of 491.70 g/mol. Its IUPAC name is (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine.

Molecular Properties

Compound Name(16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine
PubChem CID154969676
Molecular FormulaC30H42FN5
Molecular Weight491.70 g/mol
Exact Mass491.34
IUPAC Name(16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine
SMILESC=C1CCc2ccc(F)cc2C(=C)N2CCCCC2C(=N/C)/C=C(C)/N=C(C)\C=C(/C)N(C)CCN1
InChIInChI=1S/C30H42FN5/c1-21-11-12-26-13-14-27(31)20-28(26)25(5)36-16-9-8-10-30(36)29(32-6)19-23(3)34-22(2)18-24(4)35(7)17-15-33-21/h13-14,18-20,30,33H,1,5,8-12,15-17H2,2-4,6-7H3/b23-19+,24-18+,32-29+,34-22-
InChIKeyHMKCWUCIVLTSSH-ZZSWYUNJSA-N
XLogP5.97
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine?
The IUPAC name of (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine (CID 154969676) is (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine.
What is the SMILES notation for (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine?
The canonical SMILES for (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine is C=C1CCc2ccc(F)cc2C(=C)N2CCCCC2C(=N/C)/C=C(C)/N=C(C)\C=C(/C)N(C)CCN1.
What is the InChIKey of (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine?
The InChIKey is HMKCWUCIVLTSSH-ZZSWYUNJSA-N. The full InChI is InChI=1S/C30H42FN5/c1-21-11-12-26-13-14-27(31)20-28(26)25(5)36-16-9-8-10-30(36)29(32-6)19-23(3)34-22(2)18-24(4)35(7)17-15-33-21/h13-14,18-20,30,33H,1,5,8-12,15-17H2,2-4,6-7H3/b23-19+,24-18+,32-29+,34-22-.
What are the key properties of (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine?
(16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine has a molecular weight of 491.70 g/mol, XLogP of 5.97, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E,20E)-5-fluoro-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine is sourced from PubChem (CID 154969676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).