methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate

C56H38N2O2 — CID 14680115

IUPACmethyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate
SMILESCOC(=O)c1c2c(c(-c3ccccc3)c3c1-c1nc(-c4c5ccccc5cc5ccccc45)ccc1CC3)CCc1ccc(-c3c4ccccc4cc4ccccc34)nc1-2
InChIInChI=1S/C56H38N2O2/c1-60-56(59)53-51-44(27-23-34-25-29-46(57-54(34)51)49-40-19-9-5-15-36(40)31-37-16-6-10-20-41(37)49)48(33-13-3-2-4-14-33)45-28-24-35-26-30-47(58-55(35)52(45)53)50-42-21-11-7-17-38(42)32-39-18-8-12-22-43(39)50/h2-22,25-26,29-32H,23-24,27-28H2,1H3
InChIKeyAHYLWBIYLYRQNB-UHFFFAOYSA-N
MW770.93 g/mol
LogP13.41
Rot. Bonds4

About methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate

methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate (PubChem CID 14680115) has the molecular formula C56H38N2O2 and a molecular weight of 770.93 g/mol. Its IUPAC name is methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate
PubChem CID14680115
Molecular FormulaC56H38N2O2
Molecular Weight770.93 g/mol
Exact Mass770.29
IUPAC Namemethyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate
SMILESCOC(=O)c1c2c(c(-c3ccccc3)c3c1-c1nc(-c4c5ccccc5cc5ccccc45)ccc1CC3)CCc1ccc(-c3c4ccccc4cc4ccccc34)nc1-2
InChIInChI=1S/C56H38N2O2/c1-60-56(59)53-51-44(27-23-34-25-29-46(57-54(34)51)49-40-19-9-5-15-36(40)31-37-16-6-10-20-41(37)49)48(33-13-3-2-4-14-33)45-28-24-35-26-30-47(58-55(35)52(45)53)50-42-21-11-7-17-38(42)32-39-18-8-12-22-43(39)50/h2-22,25-26,29-32H,23-24,27-28H2,1H3
InChIKeyAHYLWBIYLYRQNB-UHFFFAOYSA-N
XLogP13.41
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate with MolForge

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Related Compounds

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methyl 1-phenylphenanthrene-3-carboxylate
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methyl 3-quinolin-2-ylnaphthalene-1-carboxylate
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dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
methyl 1-methyl-3-phenylisoquinoline-4-carboxylate
CID 138972318
methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate
CID 101387373
dimethyl 1-naphthalen-1-ylnaphthalene-2,3-dicarboxylate
CID 139645771
methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722

Frequently Asked Questions

What is the IUPAC name of methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate?
The IUPAC name of methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate (CID 14680115) is methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate.
What is the SMILES notation for methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate?
The canonical SMILES for methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate is COC(=O)c1c2c(c(-c3ccccc3)c3c1-c1nc(-c4c5ccccc5cc5ccccc45)ccc1CC3)CCc1ccc(-c3c4ccccc4cc4ccccc34)nc1-2.
What is the InChIKey of methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate?
The InChIKey is AHYLWBIYLYRQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2O2/c1-60-56(59)53-51-44(27-23-34-25-29-46(57-54(34)51)49-40-19-9-5-15-36(40)31-37-16-6-10-20-41(37)49)48(33-13-3-2-4-14-33)45-28-24-35-26-30-47(58-55(35)52(45)53)50-42-21-11-7-17-38(42)32-39-18-8-12-22-43(39)50/h2-22,25-26,29-32H,23-24,27-28H2,1H3.
What are the key properties of methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate?
methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate has a molecular weight of 770.93 g/mol, XLogP of 13.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,20-di(anthracen-9-yl)-13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-2-carboxylate is sourced from PubChem (CID 14680115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).