2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

C47H29N3O2 — CID 170009147

IUPAC2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
SMILESC1=CC2C=C(c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6oc7ccccc7c56)c5oc6ccccc6c45)n3)c3ccccc3C2C=C1
InChIInChI=1S/C47H29N3O2/c1-2-13-28(14-3-1)45-48-46(50-47(49-45)38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)37-26-25-34(44-43(37)36-20-9-11-23-40(36)52-44)33-21-12-24-41-42(33)35-19-8-10-22-39(35)51-41/h1-27,29-30H
InChIKeyQKLOUTWJEGSLFO-UHFFFAOYSA-N
MW667.77 g/mol
LogP11.94
Rot. Bonds4

About 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 170009147) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
PubChem CID170009147
Molecular FormulaC47H29N3O2
Molecular Weight667.77 g/mol
Exact Mass667.23
IUPAC Name2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
SMILESC1=CC2C=C(c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6oc7ccccc7c56)c5oc6ccccc6c45)n3)c3ccccc3C2C=C1
InChIInChI=1S/C47H29N3O2/c1-2-13-28(14-3-1)45-48-46(50-47(49-45)38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)37-26-25-34(44-43(37)36-20-9-11-23-40(36)52-44)33-21-12-24-41-42(33)35-19-8-10-22-39(35)51-41/h1-27,29-30H
InChIKeyQKLOUTWJEGSLFO-UHFFFAOYSA-N
XLogP11.94
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4b,8a-dihydrophenanthren-3-yl)-4-(7-dibenzofuran-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170127920
2-(4-dibenzofuran-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741910
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742525
2-phenyl-4-(4-phenyldibenzofuran-1-yl)-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 155477197
2-(4-naphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166742174
2-(4a,10a-dihydrophenanthren-2-yl)-4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 167182995
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166739192
2,4-diphenyl-6-[6-(4-phenyldibenzofuran-1-yl)dibenzofuran-4-yl]-1,3,5-triazine
CID 170378330
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-(2-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118507613
2-dibenzofuran-4-yl-4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155078421
2-dibenzofuran-3-yl-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 155078325

Frequently Asked Questions

What is the IUPAC name of 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 170009147) is 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is C1=CC2C=C(c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6oc7ccccc7c56)c5oc6ccccc6c45)n3)c3ccccc3C2C=C1.
What is the InChIKey of 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is QKLOUTWJEGSLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2/c1-2-13-28(14-3-1)45-48-46(50-47(49-45)38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)37-26-25-34(44-43(37)36-20-9-11-23-40(36)52-44)33-21-12-24-41-42(33)35-19-8-10-22-39(35)51-41/h1-27,29-30H.
What are the key properties of 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 667.77 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170009147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).