12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene

C46H32N4O2 — CID 166799997

IUPAC12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene
SMILESC1=Cc2oc3cc4ccccc4cc3c2C(c2ccc(C3NC(c4ccccc4)=NC(c4cccc5oc6ccccc6c45)N3)c3ccccc23)N1
InChIInChI=1S/C46H32N4O2/c1-2-11-27(12-3-1)44-48-45(50-46(49-44)35-18-10-20-38-41(35)34-17-8-9-19-37(34)51-38)33-22-21-32(30-15-6-7-16-31(30)33)43-42-36-25-28-13-4-5-14-29(28)26-40(36)52-39(42)23-24-47-43/h1-26,43,45-47,50H,(H,48,49)
InChIKeyKWYUJCOBKWLOGO-UHFFFAOYSA-N
MW672.79 g/mol
LogP10.64
Rot. Bonds4

About 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene

12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene (PubChem CID 166799997) has the molecular formula C46H32N4O2 and a molecular weight of 672.79 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene.

Molecular Properties

Compound Name12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene
PubChem CID166799997
Molecular FormulaC46H32N4O2
Molecular Weight672.79 g/mol
Exact Mass672.25
IUPAC Name12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene
SMILESC1=Cc2oc3cc4ccccc4cc3c2C(c2ccc(C3NC(c4ccccc4)=NC(c4cccc5oc6ccccc6c45)N3)c3ccccc23)N1
InChIInChI=1S/C46H32N4O2/c1-2-11-27(12-3-1)44-48-45(50-46(49-44)35-18-10-20-38-41(35)34-17-8-9-19-37(34)51-38)33-22-21-32(30-15-6-7-16-31(30)33)43-42-36-25-28-13-4-5-14-29(28)26-40(36)52-39(42)23-24-47-43/h1-26,43,45-47,50H,(H,48,49)
InChIKeyKWYUJCOBKWLOGO-UHFFFAOYSA-N
XLogP10.64
TPSA74.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 510.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene with MolForge

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Related Compounds

12-[2-(4-dibenzofuran-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene
CID 163493498
10-[2-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-[1]benzofuro[2,3-g]isoquinoline
CID 166800145
1-[3-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-2-yl]-[1]benzofuro[2,3-b]quinoline
CID 166800136
12-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene
CID 166800209
10-[2-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzofuro[2,3-g]quinoline
CID 166800231
6-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzofuro[3,2-g]isoquinoline
CID 166800197
4,6-diphenyl-2-[7-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029875
10-[6-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-2-yl]-[1]benzofuro[2,3-g]quinoline
CID 166800216
5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine
CID 166801343
4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029951
2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029335
2-[4-(6-naphtho[2,3-b][1]benzofuran-1-yldibenzofuran-4-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163865537

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene?
The IUPAC name of 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene (CID 166799997) is 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene.
What is the SMILES notation for 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene?
The canonical SMILES for 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene is C1=Cc2oc3cc4ccccc4cc3c2C(c2ccc(C3NC(c4ccccc4)=NC(c4cccc5oc6ccccc6c45)N3)c3ccccc23)N1.
What is the InChIKey of 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene?
The InChIKey is KWYUJCOBKWLOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O2/c1-2-11-27(12-3-1)44-48-45(50-46(49-44)35-18-10-20-38-41(35)34-17-8-9-19-37(34)51-38)33-22-21-32(30-15-6-7-16-31(30)33)43-42-36-25-28-13-4-5-14-29(28)26-40(36)52-39(42)23-24-47-43/h1-26,43,45-47,50H,(H,48,49).
What are the key properties of 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene?
12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene has a molecular weight of 672.79 g/mol, XLogP of 10.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaene is sourced from PubChem (CID 166799997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).