6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine

C53H42FN — CID 167230058

IUPAC6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCCC1C(c2ccccc2)=NC(c2cccc(-c3ccc4c5ccccc5c5c6ccccc6c6ccccc6c5c4c3)c2)C(C)CC1c1ccc(F)cc1
InChIInChI=1S/C53H42FN/c1-3-40-48(34-24-27-39(54)28-25-34)30-33(2)52(55-53(40)35-14-5-4-6-15-35)38-17-13-16-36(31-38)37-26-29-44-43-20-9-11-22-46(43)50-45-21-10-7-18-41(45)42-19-8-12-23-47(42)51(50)49(44)32-37/h4-29,31-33,40,48,52H,3,30H2,1-2H3
InChIKeyNTWSCWIGRONPOO-UHFFFAOYSA-N
MW711.92 g/mol
LogP14.64
Rot. Bonds5

About 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine

6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 167230058) has the molecular formula C53H42FN and a molecular weight of 711.92 g/mol. Its IUPAC name is 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID167230058
Molecular FormulaC53H42FN
Molecular Weight711.92 g/mol
Exact Mass711.33
IUPAC Name6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCCC1C(c2ccccc2)=NC(c2cccc(-c3ccc4c5ccccc5c5c6ccccc6c6ccccc6c5c4c3)c2)C(C)CC1c1ccc(F)cc1
InChIInChI=1S/C53H42FN/c1-3-40-48(34-24-27-39(54)28-25-34)30-33(2)52(55-53(40)35-14-5-4-6-15-35)38-17-13-16-36(31-38)37-26-29-44-43-20-9-11-22-46(43)50-45-21-10-7-18-41(45)42-19-8-12-23-47(42)51(50)49(44)32-37/h4-29,31-33,40,48,52H,3,30H2,1-2H3
InChIKeyNTWSCWIGRONPOO-UHFFFAOYSA-N
XLogP14.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.92
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine (CID 167230058) is 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine is CCC1C(c2ccccc2)=NC(c2cccc(-c3ccc4c5ccccc5c5c6ccccc6c6ccccc6c5c4c3)c2)C(C)CC1c1ccc(F)cc1.
What is the InChIKey of 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is NTWSCWIGRONPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42FN/c1-3-40-48(34-24-27-39(54)28-25-34)30-33(2)52(55-53(40)35-14-5-4-6-15-35)38-17-13-16-36(31-38)37-26-29-44-43-20-9-11-22-46(43)50-45-21-10-7-18-41(45)42-19-8-12-23-47(42)51(50)49(44)32-37/h4-29,31-33,40,48,52H,3,30H2,1-2H3.
What are the key properties of 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine?
6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 711.92 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-(4-fluorophenyl)-2-[3-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]-3-methyl-7-phenyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 167230058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).