9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole

C47H32N4O — CID 176764324

IUPAC9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5ccc6nc(-c7ccccc7)oc6c45)n3)cc21
InChIInChI=1S/C47H32N4O/c1-47(2)38-19-10-9-17-35(38)36-26-24-34(28-39(36)47)44-49-43(32-22-20-30(21-23-32)29-12-5-3-6-13-29)50-45(51-44)37-18-11-16-31-25-27-40-42(41(31)37)52-46(48-40)33-14-7-4-8-15-33/h3-28H,1-2H3
InChIKeyCZRBBAGAIXIHPD-UHFFFAOYSA-N
MW668.80 g/mol
LogP11.81
Rot. Bonds5

About 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole

9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole (PubChem CID 176764324) has the molecular formula C47H32N4O and a molecular weight of 668.80 g/mol. Its IUPAC name is 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
PubChem CID176764324
Molecular FormulaC47H32N4O
Molecular Weight668.80 g/mol
Exact Mass668.26
IUPAC Name9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5ccc6nc(-c7ccccc7)oc6c45)n3)cc21
InChIInChI=1S/C47H32N4O/c1-47(2)38-19-10-9-17-35(38)36-26-24-34(28-39(36)47)44-49-43(32-22-20-30(21-23-32)29-12-5-3-6-13-29)50-45(51-44)37-18-11-16-31-25-27-40-42(41(31)37)52-46(48-40)33-14-7-4-8-15-33/h3-28H,1-2H3
InChIKeyCZRBBAGAIXIHPD-UHFFFAOYSA-N
XLogP11.81
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764192
18-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenyl-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647248
18-[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086329
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-5-phenyl-4-oxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647034
9-[4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764505
10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 147893575
18-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631370
9-[4-naphthalen-2-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764455
2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole
CID 176764427
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764513
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine
CID 167087730
2-phenyl-9-[3-[4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole
CID 176764269

Frequently Asked Questions

What is the IUPAC name of 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole?
The IUPAC name of 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole (CID 176764324) is 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole.
What is the SMILES notation for 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole?
The canonical SMILES for 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5ccc6nc(-c7ccccc7)oc6c45)n3)cc21.
What is the InChIKey of 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole?
The InChIKey is CZRBBAGAIXIHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O/c1-47(2)38-19-10-9-17-35(38)36-26-24-34(28-39(36)47)44-49-43(32-22-20-30(21-23-32)29-12-5-3-6-13-29)50-45(51-44)37-18-11-16-31-25-27-40-42(41(31)37)52-46(48-40)33-14-7-4-8-15-33/h3-28H,1-2H3.
What are the key properties of 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole?
9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole has a molecular weight of 668.80 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole is sourced from PubChem (CID 176764324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).