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

C51H31N3O2 — CID 170132345

IUPAC2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine
SMILESC1=CC2c3ccccc3C=CC2C=C1c1nc(-c2ccc3cc(-c4cccc5oc6ccccc6c45)ccc3c2)nc(-c2cccc3c2oc2ccccc23)n1
InChIInChI=1S/C51H31N3O2/c1-2-10-37-30(9-1)19-22-33-29-36(25-26-38(33)37)50-52-49(53-51(54-50)43-15-7-14-41-40-11-3-5-16-44(40)56-48(41)43)35-24-21-31-27-34(23-20-32(31)28-35)39-13-8-18-46-47(39)42-12-4-6-17-45(42)55-46/h1-29,33,38H
InChIKeyQSXZCLOPWNHZOR-UHFFFAOYSA-N
MW717.83 g/mol
LogP13.20
Rot. Bonds4

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

2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine (PubChem CID 170132345) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine
PubChem CID170132345
Molecular FormulaC51H31N3O2
Molecular Weight717.83 g/mol
Exact Mass717.24
IUPAC Name2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine
SMILESC1=CC2c3ccccc3C=CC2C=C1c1nc(-c2ccc3cc(-c4cccc5oc6ccccc6c45)ccc3c2)nc(-c2cccc3c2oc2ccccc23)n1
InChIInChI=1S/C51H31N3O2/c1-2-10-37-30(9-1)19-22-33-29-36(25-26-38(33)37)50-52-49(53-51(54-50)43-15-7-14-41-40-11-3-5-16-44(40)56-48(41)43)35-24-21-31-27-34(23-20-32(31)28-35)39-13-8-18-46-47(39)42-12-4-6-17-45(42)55-46/h1-29,33,38H
InChIKeyQSXZCLOPWNHZOR-UHFFFAOYSA-N
XLogP13.20
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4a,10a-dihydrophenanthren-2-yl)-4-(8-naphtho[2,1-b][1]benzofuran-8-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170423618
2-(4a,10a-dihydrophenanthren-3-yl)-4-(6-dibenzofuran-1-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170133037
2-(4a,10a-dihydrophenanthren-2-yl)-4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 167182995
2-(4a,10a-dihydrophenanthren-3-yl)-4-phenyl-6-[6-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,3,5-triazine
CID 167008140
2-(4b,8a-dihydrophenanthren-3-yl)-4-(7-dibenzofuran-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170127920
2,4-bis(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine;2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-dibenzofuran-4-yl-1,3,5-triazine
CID 165081213
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952829
2-(6-dibenzofuran-1-ylnaphthalen-1-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 164737139
2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 149219825
2-(4-dibenzofuran-1-ylphenyl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 171054302
2-(4a,8a-dihydronaphthalen-2-yl)-4-[4-(7-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 167007484
2-dibenzofuran-1-yl-4-(7-dibenzofuran-1-ylnaphthalen-2-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 167008364

Frequently Asked Questions

What is the IUPAC name of 2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine?
The IUPAC name of 2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine (CID 170132345) is 2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine is C1=CC2c3ccccc3C=CC2C=C1c1nc(-c2ccc3cc(-c4cccc5oc6ccccc6c45)ccc3c2)nc(-c2cccc3c2oc2ccccc23)n1.
What is the InChIKey of 2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine?
The InChIKey is QSXZCLOPWNHZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-2-10-37-30(9-1)19-22-33-29-36(25-26-38(33)37)50-52-49(53-51(54-50)43-15-7-14-41-40-11-3-5-16-44(40)56-48(41)43)35-24-21-31-27-34(23-20-32(31)28-35)39-13-8-18-46-47(39)42-12-4-6-17-45(42)55-46/h1-29,33,38H.
What are the key properties of 2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine?
2-(4a,10a-dihydrophenanthren-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine has a molecular weight of 717.83 g/mol, XLogP of 13.20, 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-2-yl)-4-dibenzofuran-4-yl-6-(6-dibenzofuran-1-ylnaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 170132345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).