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

C50H34N6S — CID 142592839

IUPACN'-benzyl-N-[(methylideneamino)-(3-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)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C50H34N6S/c1-51-48(36-22-15-21-35(31-36)34-19-7-3-8-20-34)55-50(52-32-33-17-5-2-6-18-33)45-47-44(40-26-12-14-30-43(40)57-47)53-49(54-45)41-28-16-27-39-38-25-11-13-29-42(38)56(46(39)41)37-23-9-4-10-24-37/h2-31H,1,32H2/b52-50-,55-48-
InChIKeyBWNNCVCPWBRPEP-GJXPMIMWSA-N
MW750.93 g/mol
LogP12.37
Rot. Bonds7

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

N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide (PubChem CID 142592839) has the molecular formula C50H34N6S and a molecular weight of 750.93 g/mol. Its IUPAC name is N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
PubChem CID142592839
Molecular FormulaC50H34N6S
Molecular Weight750.93 g/mol
Exact Mass750.26
IUPAC NameN'-benzyl-N-[(methylideneamino)-(3-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)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C50H34N6S/c1-51-48(36-22-15-21-35(31-36)34-19-7-3-8-20-34)55-50(52-32-33-17-5-2-6-18-33)45-47-44(40-26-12-14-30-43(40)57-47)53-49(54-45)41-28-16-27-39-38-25-11-13-29-42(38)56(46(39)41)37-23-9-4-10-24-37/h2-31H,1,32H2/b52-50-,55-48-
InChIKeyBWNNCVCPWBRPEP-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)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592804
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'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592824
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
2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880
N'-benzyl-N-methylidenebenzenecarboximidamide;N-[[3-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-2-yl]phenyl]methyl]methanimine
CID 145358373
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)naphthalene-2-carboximidamide
CID 145404031
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
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153
9-(4-dibenzothiophen-3-ylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171437952

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The IUPAC name of N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide (CID 142592839) is N'-benzyl-N-[(methylideneamino)-(3-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)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The canonical SMILES for N'-benzyl-N-[(methylideneamino)-(3-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)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The InChIKey is BWNNCVCPWBRPEP-GJXPMIMWSA-N. The full InChI is InChI=1S/C50H34N6S/c1-51-48(36-22-15-21-35(31-36)34-19-7-3-8-20-34)55-50(52-32-33-17-5-2-6-18-33)45-47-44(40-26-12-14-30-43(40)57-47)53-49(54-45)41-28-16-27-39-38-25-11-13-29-42(38)56(46(39)41)37-23-9-4-10-24-37/h2-31H,1,32H2/b52-50-,55-48-.
What are the key properties of N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
N'-benzyl-N-[(methylideneamino)-(3-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)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide is sourced from PubChem (CID 142592839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).