1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol

C47H47N5O2S3 — CID 91321684

About 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol

1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol (PubChem CID 91321684) has the molecular formula C47H47N5O2S3 and a molecular weight of 810.13 g/mol. Its IUPAC name is 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol.

Molecular Properties

• Compound Name: 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol
• PubChem CID: 91321684
• Molecular Formula: C47H47N5O2S3
• Molecular Weight: 810.13 g/mol
• Exact Mass: 809.29
• IUPAC Name: 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol
• SMILES: CCn1c2ccc(/C=N\N(CC(C)O)c3ccccc3)cc2c2cc(/C=N\N(CC(O)CSc3ccc(Sc4ccc(SC)cc4)cc3)c3ccccc3)ccc21
• InChI: InChI=1S/C47H47N5O2S3/c1-4-50-46-25-15-35(29-48-51(31-34(2)53)37-11-7-5-8-12-37)27-44(46)45-28-36(16-26-47(45)50)30-49-52(38-13-9-6-10-14-38)32-39(54)33-56-41-19-23-43(24-20-41)57-42-21-17-40(55-3)18-22-42/h5-30,34,39,53-54H,4,31-33H2,1-3H3/b48-29-,49-30-
• InChIKey: DTFYSOYGSOOCRG-RZCGBHBDSA-N
• XLogP: 10.90
• TPSA: 76.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.13
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol?

The IUPAC name of 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol (CID 91321684) is 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol.

What is the SMILES notation for 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol?

The canonical SMILES for 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol is CCn1c2ccc(/C=N\N(CC(C)O)c3ccccc3)cc2c2cc(/C=N\N(CC(O)CSc3ccc(Sc4ccc(SC)cc4)cc3)c3ccccc3)ccc21.

What is the InChIKey of 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol?

The InChIKey is DTFYSOYGSOOCRG-RZCGBHBDSA-N. The full InChI is InChI=1S/C47H47N5O2S3/c1-4-50-46-25-15-35(29-48-51(31-34(2)53)37-11-7-5-8-12-37)27-44(46)45-28-36(16-26-47(45)50)30-49-52(38-13-9-6-10-14-38)32-39(54)33-56-41-19-23-43(24-20-41)57-42-21-17-40(55-3)18-22-42/h5-30,34,39,53-54H,4,31-33H2,1-3H3/b48-29-,49-30-.

What are the key properties of 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol?

1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol has a molecular weight of 810.13 g/mol, XLogP of 10.90, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 91321684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).