13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C36H22N2O — CID 129128814

IUPAC13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc5ccccc45)nc4c3oc3cc5ccccc5cc34)c2)cc1
InChIInChI=1S/C36H22N2O/c1-2-10-23(11-3-1)25-16-8-17-28(20-25)33-35-34(31-21-26-13-4-5-14-27(26)22-32(31)39-35)38-36(37-33)30-19-9-15-24-12-6-7-18-29(24)30/h1-22H
InChIKeyIJWMNVPOAQXYDY-UHFFFAOYSA-N
MW498.59 g/mol
LogP9.68
Rot. Bonds3

About 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 129128814) has the molecular formula C36H22N2O and a molecular weight of 498.59 g/mol. Its IUPAC name is 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
PubChem CID129128814
Molecular FormulaC36H22N2O
Molecular Weight498.59 g/mol
Exact Mass498.17
IUPAC Name13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc5ccccc45)nc4c3oc3cc5ccccc5cc34)c2)cc1
InChIInChI=1S/C36H22N2O/c1-2-10-23(11-3-1)25-16-8-17-28(20-25)33-35-34(31-21-26-13-4-5-14-27(26)22-32(31)39-35)38-36(37-33)30-19-9-15-24-12-6-7-18-29(24)30/h1-22H
InChIKeyIJWMNVPOAQXYDY-UHFFFAOYSA-N
XLogP9.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene with MolForge

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Related Compounds

19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-17-naphthalen-1-yl-21-oxa-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129128891
2-(6-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170212173
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzofuran-4-yl-6-phenyl-1,3,5-triazine
CID 159485403
2-(3-phenylphenyl)-4-[2-[2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489845
13-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 130210612
2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489746
2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 118229286
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489637
2,4-dinaphthalen-1-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine
CID 163440305
2-phenyl-4-[3-[3-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489509
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 153309581
2-(9-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 176817701

Frequently Asked Questions

What is the IUPAC name of 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The IUPAC name of 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 129128814) is 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.
What is the SMILES notation for 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The canonical SMILES for 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is c1ccc(-c2cccc(-c3nc(-c4cccc5ccccc45)nc4c3oc3cc5ccccc5cc34)c2)cc1.
What is the InChIKey of 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The InChIKey is IJWMNVPOAQXYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O/c1-2-10-23(11-3-1)25-16-8-17-28(20-25)33-35-34(31-21-26-13-4-5-14-27(26)22-32(31)39-35)38-36(37-33)30-19-9-15-24-12-6-7-18-29(24)30/h1-22H.
What are the key properties of 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 498.59 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-naphthalen-1-yl-15-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 129128814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).