1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline

C39H26N4O — CID 134218132

IUPAC1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4nccc5ccccc45)n3)ccc2-c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C39H26N4O/c1-39(2)30-22-25(16-17-27(30)28-18-19-32-33(34(28)39)29-14-8-9-15-31(29)44-32)37-41-36(24-11-4-3-5-12-24)42-38(43-37)35-26-13-7-6-10-23(26)20-21-40-35/h3-22H,1-2H3
InChIKeyFTWKBEFELYJCJA-UHFFFAOYSA-N
MW566.66 g/mol
LogP9.63
Rot. Bonds3

About 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline

1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 134218132) has the molecular formula C39H26N4O and a molecular weight of 566.66 g/mol. Its IUPAC name is 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline.

Molecular Properties

Compound Name1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
PubChem CID134218132
Molecular FormulaC39H26N4O
Molecular Weight566.66 g/mol
Exact Mass566.21
IUPAC Name1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4nccc5ccccc45)n3)ccc2-c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C39H26N4O/c1-39(2)30-22-25(16-17-27(30)28-18-19-32-33(34(28)39)29-14-8-9-15-31(29)44-32)37-41-36(24-11-4-3-5-12-24)42-38(43-37)35-26-13-7-6-10-23(26)20-21-40-35/h3-22H,1-2H3
InChIKeyFTWKBEFELYJCJA-UHFFFAOYSA-N
XLogP9.63
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyrimidine
CID 154602693
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyridine;4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-2,6-diphenylpyridine;2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyrimidine;4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-2,6-diphenylpyrimidine;2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenyl-1,3,5-triazine;2-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-4,6-diphenylpyridine;4-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyridine;4-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 158960456
2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-2-yl)-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 134237794
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171583538
4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777819
2-dibenzofuran-2-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602383
2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 118472849
2-(4-dibenzofuran-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146649093
2-dibenzofuran-2-yl-4-(10,10-dimethylindeno[1,2-b][1]benzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 174245071
2-dibenzofuran-2-yl-4-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 153368936
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-9-oxa-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 130232596
2-[3-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602744

Frequently Asked Questions

What is the IUPAC name of 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline?
The IUPAC name of 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline (CID 134218132) is 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline.
What is the SMILES notation for 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline?
The canonical SMILES for 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4nccc5ccccc45)n3)ccc2-c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline?
The InChIKey is FTWKBEFELYJCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4O/c1-39(2)30-22-25(16-17-27(30)28-18-19-32-33(34(28)39)29-14-8-9-15-31(29)44-32)37-41-36(24-11-4-3-5-12-24)42-38(43-37)35-26-13-7-6-10-23(26)20-21-40-35/h3-22H,1-2H3.
What are the key properties of 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline?
1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 566.66 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 134218132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).