N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide

C50H34N6S — CID 142592804

IUPACN'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccccc1)c1nc(-c2cccc3c4ccccc4n(-c4ccccc4)c23)nc2c1sc1ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C50H34N6S/c1-51-48(36-30-28-35(29-31-36)34-18-7-3-8-19-34)55-50(52-32-33-16-5-2-6-17-33)45-47-44(40-23-12-14-27-43(40)57-47)53-49(54-45)41-25-15-24-39-38-22-11-13-26-42(38)56(46(39)41)37-20-9-4-10-21-37/h2-31H,1,32H2/b52-50-,55-48-
InChIKeyCVEKJBFRSWUCNX-GJXPMIMWSA-N
MW750.93 g/mol
LogP12.37
Rot. Bonds7

About N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide

N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide (PubChem CID 142592804) has the molecular formula C50H34N6S and a molecular weight of 750.93 g/mol. Its IUPAC name is N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
PubChem CID142592804
Molecular FormulaC50H34N6S
Molecular Weight750.93 g/mol
Exact Mass750.26
IUPAC NameN'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccccc1)c1nc(-c2cccc3c4ccccc4n(-c4ccccc4)c23)nc2c1sc1ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C50H34N6S/c1-51-48(36-30-28-35(29-31-36)34-18-7-3-8-19-34)55-50(52-32-33-16-5-2-6-17-33)45-47-44(40-23-12-14-27-43(40)57-47)53-49(54-45)41-25-15-24-39-38-22-11-13-26-42(38)56(46(39)41)37-20-9-4-10-21-37/h2-31H,1,32H2/b52-50-,55-48-
InChIKeyCVEKJBFRSWUCNX-GJXPMIMWSA-N
XLogP12.37
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592839
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide
CID 142592750
N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592824
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
N-benzylmethanimine;N'-[[3-[4-(2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 144705722
N-methylidene-N'-[[3-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]benzenecarboximidamide
CID 144705430
4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142592805
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134369832
4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 170137481
12-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 163934459
2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The IUPAC name of N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide (CID 142592804) is N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The canonical SMILES for N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide is C=N/C(=N\C(=N/Cc1ccccc1)c1nc(-c2cccc3c4ccccc4n(-c4ccccc4)c23)nc2c1sc1ccccc12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The InChIKey is CVEKJBFRSWUCNX-GJXPMIMWSA-N. The full InChI is InChI=1S/C50H34N6S/c1-51-48(36-30-28-35(29-31-36)34-18-7-3-8-19-34)55-50(52-32-33-16-5-2-6-17-33)45-47-44(40-23-12-14-27-43(40)57-47)53-49(54-45)41-25-15-24-39-38-22-11-13-26-42(38)56(46(39)41)37-20-9-4-10-21-37/h2-31H,1,32H2/b52-50-,55-48-.
What are the key properties of N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide has a molecular weight of 750.93 g/mol, XLogP of 12.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide is sourced from PubChem (CID 142592804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).