2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

C47H29N3O2 — CID 170245080

IUPAC2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4cccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9ccc%10ccccc%10c9c8)n7)c6c45)ccc3C2C=C1
InChIInChI=1S/C47H29N3O2/c1-2-11-30(12-3-1)45-48-46(32-23-22-29-21-20-28-10-4-5-13-33(28)38(29)26-32)50-47(49-45)37-16-9-19-41-44(37)43-34(15-8-18-40(43)52-41)31-24-25-36-35-14-6-7-17-39(35)51-42(36)27-31/h1-27,35,39H
InChIKeyKDQQDBGKYFJLAH-UHFFFAOYSA-N
MW667.77 g/mol
LogP11.72
Rot. Bonds4

About 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 170245080) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
PubChem CID170245080
Molecular FormulaC47H29N3O2
Molecular Weight667.77 g/mol
Exact Mass667.23
IUPAC Name2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4cccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9ccc%10ccccc%10c9c8)n7)c6c45)ccc3C2C=C1
InChIInChI=1S/C47H29N3O2/c1-2-11-30(12-3-1)45-48-46(32-23-22-29-21-20-28-10-4-5-13-33(28)38(29)26-32)50-47(49-45)37-16-9-19-41-44(37)43-34(15-8-18-40(43)52-41)31-24-25-36-35-14-6-7-17-39(35)51-42(36)27-31/h1-27,35,39H
InChIKeyKDQQDBGKYFJLAH-UHFFFAOYSA-N
XLogP11.72
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 170245066
2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742966
2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166743660
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742506
2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166743657
9-[4-[9-(5a,9a-dihydrodibenzofuran-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 170113354
2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
CID 165043779
2-(8-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 170926832
2-[4-(8-phenanthren-3-yldibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946132
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742412
2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167007911
2-naphthalen-1-yl-4-(4-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742716

Frequently Asked Questions

What is the IUPAC name of 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (CID 170245080) is 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is C1=CC2Oc3cc(-c4cccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9ccc%10ccccc%10c9c8)n7)c6c45)ccc3C2C=C1.
What is the InChIKey of 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The InChIKey is KDQQDBGKYFJLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2/c1-2-11-30(12-3-1)45-48-46(32-23-22-29-21-20-28-10-4-5-13-33(28)38(29)26-32)50-47(49-45)37-16-9-19-41-44(37)43-34(15-8-18-40(43)52-41)31-24-25-36-35-14-6-7-17-39(35)51-42(36)27-31/h1-27,35,39H.
What are the key properties of 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine has a molecular weight of 667.77 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170245080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).