1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine

C22H24N6OS — CID 2329457

IUPAC1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
SMILESCC1(C)Cc2c(sc3ncn4nc(CON=Cc5ccccc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C22H24N6OS/c1-21(2)10-15-17-19-25-16(12-29-24-11-14-8-6-5-7-9-14)26-28(19)13-23-20(17)30-18(15)22(3,4)27-21/h5-9,11,13,27H,10,12H2,1-4H3
InChIKeyLZFKLFASYCWNLO-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.05
Rot. Bonds4

About 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine

1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine (PubChem CID 2329457) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine.

Molecular Properties

Compound Name1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
PubChem CID2329457
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
SMILESCC1(C)Cc2c(sc3ncn4nc(CON=Cc5ccccc5)nc4c23)C(C)(C)N1
InChIInChI=1S/C22H24N6OS/c1-21(2)10-15-17-19-25-16(12-29-24-11-14-8-6-5-7-9-14)26-28(19)13-23-20(17)30-18(15)22(3,4)27-21/h5-9,11,13,27H,10,12H2,1-4H3
InChIKeyLZFKLFASYCWNLO-UHFFFAOYSA-N
XLogP4.05
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine?
The IUPAC name of 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine (CID 2329457) is 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine.
What is the SMILES notation for 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine?
The canonical SMILES for 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine is CC1(C)Cc2c(sc3ncn4nc(CON=Cc5ccccc5)nc4c23)C(C)(C)N1.
What is the InChIKey of 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine?
The InChIKey is LZFKLFASYCWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-21(2)10-15-17-19-25-16(12-29-24-11-14-8-6-5-7-9-14)26-28(19)13-23-20(17)30-18(15)22(3,4)27-21/h5-9,11,13,27H,10,12H2,1-4H3.
What are the key properties of 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine?
1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine has a molecular weight of 420.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine is sourced from PubChem (CID 2329457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).