13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C44H26N2O — CID 121340883

IUPAC13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESc1ccc2nc3oc4cnc(-c5c6ccccc6c(-c6ccc(-c7cccc8ccccc78)cc6)c6ccccc56)cc4c3cc2c1
InChIInChI=1S/C44H26N2O/c1-3-13-31-27(10-1)12-9-18-32(31)28-20-22-29(23-21-28)42-33-14-4-6-16-35(33)43(36-17-7-5-15-34(36)42)40-25-37-38-24-30-11-2-8-19-39(30)46-44(38)47-41(37)26-45-40/h1-26H
InChIKeyBWINWQRGBDFENS-UHFFFAOYSA-N
MW598.71 g/mol
LogP11.99
Rot. Bonds3

About 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 121340883) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID121340883
Molecular FormulaC44H26N2O
Molecular Weight598.71 g/mol
Exact Mass598.20
IUPAC Name13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESc1ccc2nc3oc4cnc(-c5c6ccccc6c(-c6ccc(-c7cccc8ccccc78)cc6)c6ccccc56)cc4c3cc2c1
InChIInChI=1S/C44H26N2O/c1-3-13-31-27(10-1)12-9-18-32(31)28-20-22-29(23-21-28)42-33-14-4-6-16-35(33)43(36-17-7-5-15-34(36)42)40-25-37-38-24-30-11-2-8-19-39(30)46-44(38)47-41(37)26-45-40/h1-26H
InChIKeyBWINWQRGBDFENS-UHFFFAOYSA-N
XLogP11.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 138553324
9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
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CID 59183884
2-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536122
7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 122415581
2-(4-phenylphenyl)-[1]benzofuro[2,3-b]quinoline
CID 159518374
9-(4-naphthalen-1-ylphenyl)-10-[4-(3-phenylphenyl)phenyl]anthracene
CID 59398966
9-(4-naphthalen-1-ylphenyl)-10-[3-(4-naphthalen-1-ylphenyl)phenyl]anthracene
CID 58426694
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 138553325
9-(4-naphthalen-1-ylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 144568905
9-naphthalen-1-yl-10-[7-[8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 172546641

Frequently Asked Questions

What is the IUPAC name of 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 121340883) is 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is c1ccc2nc3oc4cnc(-c5c6ccccc6c(-c6ccc(-c7cccc8ccccc78)cc6)c6ccccc56)cc4c3cc2c1.
What is the InChIKey of 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is BWINWQRGBDFENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c1-3-13-31-27(10-1)12-9-18-32(31)28-20-22-29(23-21-28)42-33-14-4-6-16-35(33)43(36-17-7-5-15-34(36)42)40-25-37-38-24-30-11-2-8-19-39(30)46-44(38)47-41(37)26-45-40/h1-26H.
What are the key properties of 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 598.71 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-17-oxa-2,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 121340883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).