(Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine

C51H32N4S — CID 142290391

IUPAC(Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine
SMILESC=N/C(=C1/Sc2ccccc2/C1=N/Cn1c2ccccc2c2cc3ccc4c5cccc6c7ccccc7n(c4c3cc21)c65)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C51H32N4S/c1-52-47(34-16-11-15-32(27-34)31-13-3-2-4-14-31)51-48(40-19-7-10-24-46(40)56-51)53-30-54-43-22-8-5-18-36(43)42-28-33-25-26-39-38-21-12-20-37-35-17-6-9-23-44(35)55(49(37)38)50(39)41(33)29-45(42)54/h2-29H,1,30H2/b51-47+,53-48-
InChIKeyBDHPDHNCBLKNQV-OAFQFKSHSA-N
MW732.91 g/mol
LogP13.39
Rot. Bonds5

About (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine

(Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine (PubChem CID 142290391) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine.

Molecular Properties

Compound Name(Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine
PubChem CID142290391
Molecular FormulaC51H32N4S
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name(Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine
SMILESC=N/C(=C1/Sc2ccccc2/C1=N/Cn1c2ccccc2c2cc3ccc4c5cccc6c7ccccc7n(c4c3cc21)c65)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C51H32N4S/c1-52-47(34-16-11-15-32(27-34)31-13-3-2-4-14-31)51-48(40-19-7-10-24-46(40)56-51)53-30-54-43-22-8-5-18-36(43)42-28-33-25-26-39-38-21-12-20-37-35-17-6-9-23-44(35)55(49(37)38)50(39)41(33)29-45(42)54/h2-29H,1,30H2/b51-47+,53-48-
InChIKeyBDHPDHNCBLKNQV-OAFQFKSHSA-N
XLogP13.39
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine?
The IUPAC name of (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine (CID 142290391) is (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine.
What is the SMILES notation for (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine?
The canonical SMILES for (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine is C=N/C(=C1/Sc2ccccc2/C1=N/Cn1c2ccccc2c2cc3ccc4c5cccc6c7ccccc7n(c4c3cc21)c65)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine?
The InChIKey is BDHPDHNCBLKNQV-OAFQFKSHSA-N. The full InChI is InChI=1S/C51H32N4S/c1-52-47(34-16-11-15-32(27-34)31-13-3-2-4-14-31)51-48(40-19-7-10-24-46(40)56-51)53-30-54-43-22-8-5-18-36(43)42-28-33-25-26-39-38-21-12-20-37-35-17-6-9-23-44(35)55(49(37)38)50(39)41(33)29-45(42)54/h2-29H,1,30H2/b51-47+,53-48-.
What are the key properties of (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine?
(Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine has a molecular weight of 732.91 g/mol, XLogP of 13.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-(1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaen-6-ylmethyl)-2-[(methylideneamino)-(3-phenylphenyl)methylidene]-1-benzothiophen-3-imine is sourced from PubChem (CID 142290391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).