2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine

C46H38N2 — CID 162733530

IUPAC2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine
SMILESCCCC(/C(=N/c1ccccc1C)c1ccccc1)c1ccc2c(c1)c1cccc3c1c1c2cc2ccccc2c1n3C1=CCCC=C1
InChIInChI=1S/C46H38N2/c1-3-15-35(45(31-17-6-4-7-18-31)47-41-24-13-10-16-30(41)2)33-26-27-37-39(28-33)38-23-14-25-42-43(38)44-40(37)29-32-19-11-12-22-36(32)46(44)48(42)34-20-8-5-9-21-34/h4,6-8,10-14,16-29,35H,3,5,9,15H2,1-2H3/b47-45+
InChIKeyYSABHKURNMTFCY-LIIAXHHNSA-N
MW618.82 g/mol
LogP12.90
Rot. Bonds7

About 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine

2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine (PubChem CID 162733530) has the molecular formula C46H38N2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine.

Molecular Properties

Compound Name2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine
PubChem CID162733530
Molecular FormulaC46H38N2
Molecular Weight618.82 g/mol
Exact Mass618.30
IUPAC Name2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine
SMILESCCCC(/C(=N/c1ccccc1C)c1ccccc1)c1ccc2c(c1)c1cccc3c1c1c2cc2ccccc2c1n3C1=CCCC=C1
InChIInChI=1S/C46H38N2/c1-3-15-35(45(31-17-6-4-7-18-31)47-41-24-13-10-16-30(41)2)33-26-27-37-39(28-33)38-23-14-25-42-43(38)44-40(37)29-32-19-11-12-22-36(32)46(44)48(42)34-20-8-5-9-21-34/h4,6-8,10-14,16-29,35H,3,5,9,15H2,1-2H3/b47-45+
InChIKeyYSABHKURNMTFCY-LIIAXHHNSA-N
XLogP12.90
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine?
The IUPAC name of 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine (CID 162733530) is 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine.
What is the SMILES notation for 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine?
The canonical SMILES for 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine is CCCC(/C(=N/c1ccccc1C)c1ccccc1)c1ccc2c(c1)c1cccc3c1c1c2cc2ccccc2c1n3C1=CCCC=C1.
What is the InChIKey of 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine?
The InChIKey is YSABHKURNMTFCY-LIIAXHHNSA-N. The full InChI is InChI=1S/C46H38N2/c1-3-15-35(45(31-17-6-4-7-18-31)47-41-24-13-10-16-30(41)2)33-26-27-37-39(28-33)38-23-14-25-42-43(38)44-40(37)29-32-19-11-12-22-36(32)46(44)48(42)34-20-8-5-9-21-34/h4,6-8,10-14,16-29,35H,3,5,9,15H2,1-2H3/b47-45+.
What are the key properties of 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine?
2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine has a molecular weight of 618.82 g/mol, XLogP of 12.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(23-cyclohexa-1,5-dien-1-yl-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaen-13-yl)-N-(2-methylphenyl)-1-phenylpentan-1-imine is sourced from PubChem (CID 162733530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).