19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene

C42H26N2O — CID 163906595

IUPAC19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene
SMILESC1=CC(c2ccc(-c3cc4ccccc4c4ccccc34)c3ccccc23)Nc2c1ccc1cc3oc4ccccc4c3nc21
InChIInChI=1S/C42H26N2O/c1-2-10-28-26(9-1)23-36(32-14-6-3-11-29(28)32)33-20-21-34(31-13-5-4-12-30(31)33)37-22-19-25-17-18-27-24-39-42(44-41(27)40(25)43-37)35-15-7-8-16-38(35)45-39/h1-24,37,43H
InChIKeyQOKYSVFDJNFDQK-UHFFFAOYSA-N
MW574.68 g/mol
LogP11.44
Rot. Bonds2

About 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene

19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene (PubChem CID 163906595) has the molecular formula C42H26N2O and a molecular weight of 574.68 g/mol. Its IUPAC name is 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene.

Molecular Properties

Compound Name19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene
PubChem CID163906595
Molecular FormulaC42H26N2O
Molecular Weight574.68 g/mol
Exact Mass574.20
IUPAC Name19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene
SMILESC1=CC(c2ccc(-c3cc4ccccc4c4ccccc34)c3ccccc23)Nc2c1ccc1cc3oc4ccccc4c3nc21
InChIInChI=1S/C42H26N2O/c1-2-10-28-26(9-1)23-36(32-14-6-3-11-29(28)32)33-20-21-34(31-13-5-4-12-30(31)33)37-22-19-25-17-18-27-24-39-42(44-41(27)40(25)43-37)35-15-7-8-16-38(35)45-39/h1-24,37,43H
InChIKeyQOKYSVFDJNFDQK-UHFFFAOYSA-N
XLogP11.44
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 163499013
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CID 149025857
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N-(4-naphthalen-1-ylnaphthalen-2-yl)-N-(7-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-2-amine
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2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline
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3-naphthalen-2-yl-7-[6-(4-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[6-(5-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[6-(2-phenanthren-9-ylphenyl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[7-(2-phenanthren-9-ylphenyl)naphthalen-2-yl]dibenzofuran
CID 161351984
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CID 169278676

Frequently Asked Questions

What is the IUPAC name of 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene?
The IUPAC name of 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene (CID 163906595) is 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene.
What is the SMILES notation for 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene?
The canonical SMILES for 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene is C1=CC(c2ccc(-c3cc4ccccc4c4ccccc34)c3ccccc23)Nc2c1ccc1cc3oc4ccccc4c3nc21.
What is the InChIKey of 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene?
The InChIKey is QOKYSVFDJNFDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O/c1-2-10-28-26(9-1)23-36(32-14-6-3-11-29(28)32)33-20-21-34(31-13-5-4-12-30(31)33)37-22-19-25-17-18-27-24-39-42(44-41(27)40(25)43-37)35-15-7-8-16-38(35)45-39/h1-24,37,43H.
What are the key properties of 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene?
19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene has a molecular weight of 574.68 g/mol, XLogP of 11.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene is sourced from PubChem (CID 163906595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).