N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine

C43H28N4OS — CID 155102483

IUPACN-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine
SMILESC=N/C(c1ccccc1-c1ccccc1-n1c2ccccc2n2c3ccc4c5ccccc5sc4c3nc12)=c1/oc2ccccc2/c1=C/C
InChIInChI=1S/C43H28N4OS/c1-3-26-29-16-7-12-22-37(29)48-41(26)39(44-2)31-18-5-4-14-27(31)28-15-6-9-19-33(28)46-34-20-10-11-21-35(34)47-36-25-24-32-30-17-8-13-23-38(30)49-42(32)40(36)45-43(46)47/h3-25H,2H2,1H3/b26-3-,41-39+
InChIKeyUQUCWGXDEXSJRH-UBVNYBOJSA-N
MW648.79 g/mol
LogP9.87
Rot. Bonds4

About N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine

N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine (PubChem CID 155102483) has the molecular formula C43H28N4OS and a molecular weight of 648.79 g/mol. Its IUPAC name is N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine.

Molecular Properties

Compound NameN-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine
PubChem CID155102483
Molecular FormulaC43H28N4OS
Molecular Weight648.79 g/mol
Exact Mass648.20
IUPAC NameN-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine
SMILESC=N/C(c1ccccc1-c1ccccc1-n1c2ccccc2n2c3ccc4c5ccccc5sc4c3nc12)=c1/oc2ccccc2/c1=C/C
InChIInChI=1S/C43H28N4OS/c1-3-26-29-16-7-12-22-37(29)48-41(26)39(44-2)31-18-5-4-14-27(31)28-15-6-9-19-33(28)46-34-20-10-11-21-35(34)47-36-25-24-32-30-17-8-13-23-38(30)49-42(32)40(36)45-43(46)47/h3-25H,2H2,1H3/b26-3-,41-39+
InChIKeyUQUCWGXDEXSJRH-UBVNYBOJSA-N
XLogP9.87
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[9-(5-Methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 123531383
3-[9-[4-(1,9b-Dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 126746916
15-(21-Phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297857
15-(18-Phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-21-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297862
[4-(1-Deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
CID 140919955
[4-(Benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane
CID 140919970
[4-(Benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
CID 140919995
[4-(Benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
CID 140920003
4-[7-(Benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 140920020
4-[7-(Benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 140920050
[3-(Benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane
CID 140920051
[3-(Benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane
CID 140920062

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine?
The IUPAC name of N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine (CID 155102483) is N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine.
What is the SMILES notation for N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine?
The canonical SMILES for N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine is C=N/C(c1ccccc1-c1ccccc1-n1c2ccccc2n2c3ccc4c5ccccc5sc4c3nc12)=c1/oc2ccccc2/c1=C/C.
What is the InChIKey of N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine?
The InChIKey is UQUCWGXDEXSJRH-UBVNYBOJSA-N. The full InChI is InChI=1S/C43H28N4OS/c1-3-26-29-16-7-12-22-37(29)48-41(26)39(44-2)31-18-5-4-14-27(31)28-15-6-9-19-33(28)46-34-20-10-11-21-35(34)47-36-25-24-32-30-17-8-13-23-38(30)49-42(32)40(36)45-43(46)47/h3-25H,2H2,1H3/b26-3-,41-39+.
What are the key properties of N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine?
N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine has a molecular weight of 648.79 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]-[2-[2-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]methyl]methanimine is sourced from PubChem (CID 155102483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).