2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole

C61H40N2O2 — CID 164803943

IUPAC2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)c6ccccc56)cc(-c5ccc(-c6nc7ccccc7o6)c6ccccc56)c4)c3)cc21
InChIInChI=1S/C61H40N2O2/c1-61(2)53-21-8-7-20-49(53)50-27-26-39(36-54(50)61)37-14-13-15-38(32-37)40-33-41(43-28-30-51(47-18-5-3-16-45(43)47)59-62-55-22-9-11-24-57(55)64-59)35-42(34-40)44-29-31-52(48-19-6-4-17-46(44)48)60-63-56-23-10-12-25-58(56)65-60/h3-36H,1-2H3
InChIKeyCRUDSLOHHIRBLE-UHFFFAOYSA-N
MW833.00 g/mol
LogP16.58
Rot. Bonds6

About 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole

2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 164803943) has the molecular formula C61H40N2O2 and a molecular weight of 833.00 g/mol. Its IUPAC name is 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
PubChem CID164803943
Molecular FormulaC61H40N2O2
Molecular Weight833.00 g/mol
Exact Mass832.31
IUPAC Name2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)c6ccccc56)cc(-c5ccc(-c6nc7ccccc7o6)c6ccccc56)c4)c3)cc21
InChIInChI=1S/C61H40N2O2/c1-61(2)53-21-8-7-20-49(53)50-27-26-39(36-54(50)61)37-14-13-15-38(32-37)40-33-41(43-28-30-51(47-18-5-3-16-45(43)47)59-62-55-22-9-11-24-57(55)64-59)35-42(34-40)44-29-31-52(48-19-6-4-17-46(44)48)60-63-56-23-10-12-25-58(56)65-60/h3-36H,1-2H3
InChIKeyCRUDSLOHHIRBLE-UHFFFAOYSA-N
XLogP16.58
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.00
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803850
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164804030
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803936
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803934
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 164803910
2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
CID 59413426
2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole
CID 164803811
2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803892
3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
CID 164803831

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole (CID 164803943) is 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6nc7ccccc7o6)c6ccccc56)cc(-c5ccc(-c6nc7ccccc7o6)c6ccccc56)c4)c3)cc21.
What is the InChIKey of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole?
The InChIKey is CRUDSLOHHIRBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N2O2/c1-61(2)53-21-8-7-20-49(53)50-27-26-39(36-54(50)61)37-14-13-15-38(32-37)40-33-41(43-28-30-51(47-18-5-3-16-45(43)47)59-62-55-22-9-11-24-57(55)64-59)35-42(34-40)44-29-31-52(48-19-6-4-17-46(44)48)60-63-56-23-10-12-25-58(56)65-60/h3-36H,1-2H3.
What are the key properties of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole?
2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 833.00 g/mol, XLogP of 16.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 164803943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).