N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide

C44H28N4S2 — CID 139307555

IUPACN-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2ccc(-c3cccc4c3sc3ccccc34)cc2c2c3sc4ccccc4c3ccc21)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H28N4S2/c45-43(27-12-3-1-4-13-27)46-44(28-14-5-2-6-15-28)47-48-36-24-22-29(30-18-11-19-33-31-16-7-9-20-38(31)49-41(30)33)26-35(36)40-37(48)25-23-34-32-17-8-10-21-39(32)50-42(34)40/h1-26H,(H2,45,46,47)
InChIKeyYRVRSICOVOAVTD-UHFFFAOYSA-N
MW676.87 g/mol
LogP12.21
Rot. Bonds4

About N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide

N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide (PubChem CID 139307555) has the molecular formula C44H28N4S2 and a molecular weight of 676.87 g/mol. Its IUPAC name is N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide
PubChem CID139307555
Molecular FormulaC44H28N4S2
Molecular Weight676.87 g/mol
Exact Mass676.18
IUPAC NameN-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2ccc(-c3cccc4c3sc3ccccc34)cc2c2c3sc4ccccc4c3ccc21)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H28N4S2/c45-43(27-12-3-1-4-13-27)46-44(28-14-5-2-6-15-28)47-48-36-24-22-29(30-18-11-19-33-31-16-7-9-20-38(31)49-41(30)33)26-35(36)40-37(48)25-23-34-32-17-8-10-21-39(32)50-42(34)40/h1-26H,(H2,45,46,47)
InChIKeyYRVRSICOVOAVTD-UHFFFAOYSA-N
XLogP12.21
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,3-bis(3-dibenzothiophen-3-ylcarbazol-9-yl)-N'-[4-(3-dibenzothiophen-3-ylcarbazol-9-yl)benzenecarboximidoyl]benzenecarboximidamide
CID 126652713
N-[(18,21-dithia-9-azaheptacyclo[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-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide
CID 144876662
3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine
CID 142356882
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine
CID 144925982
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide
CID 145094324
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
9-(4-dibenzothiophen-4-ylphenyl)-5-(3-phenylphenyl)-3-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 139319601
N-[phenyl-[(3-phenylpyrrolo[3,2-a]carbazol-10-yl)amino]methylidene]benzenecarboximidamide
CID 144777356
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381

Frequently Asked Questions

What is the IUPAC name of N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide?
The IUPAC name of N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide (CID 139307555) is N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide.
What is the SMILES notation for N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide?
The canonical SMILES for N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide is [H]/N=C(/N=C(/Nn1c2ccc(-c3cccc4c3sc3ccccc34)cc2c2c3sc4ccccc4c3ccc21)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide?
The InChIKey is YRVRSICOVOAVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4S2/c45-43(27-12-3-1-4-13-27)46-44(28-14-5-2-6-15-28)47-48-36-24-22-29(30-18-11-19-33-31-16-7-9-20-38(31)49-41(30)33)26-35(36)40-37(48)25-23-34-32-17-8-10-21-39(32)50-42(34)40/h1-26H,(H2,45,46,47).
What are the key properties of N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide?
N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide has a molecular weight of 676.87 g/mol, XLogP of 12.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide is sourced from PubChem (CID 139307555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).