2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole

C69H42F6N2O2 — CID 157392698

IUPAC2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole
SMILESCc1ccc2c(-c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3c(-c3ccccc3)c2c1.FC(F)(F)c1cc2nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)oc2cc1C(F)(F)F
InChIInChI=1S/C35H19F6NO.C34H23NO/c36-34(37,38)27-18-29-30(19-28(27)35(39,40)41)43-33(42-29)22-16-14-21(15-17-22)32-25-12-6-4-10-23(25)31(20-8-2-1-3-9-20)24-11-5-7-13-26(24)32;1-22-15-20-28-29(21-22)33(23-9-3-2-4-10-23)27-12-6-5-11-26(27)32(28)24-16-18-25(19-17-24)34-35-30-13-7-8-14-31(30)36-34/h1-19H;2-21H,1H3
InChIKeyBMERCMABWGZLAR-UHFFFAOYSA-N
MW1045.10 g/mol
LogP20.62
Rot. Bonds6

About 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole

2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole (PubChem CID 157392698) has the molecular formula C69H42F6N2O2 and a molecular weight of 1045.10 g/mol. Its IUPAC name is 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole
PubChem CID157392698
Molecular FormulaC69H42F6N2O2
Molecular Weight1045.10 g/mol
Exact Mass1044.32
IUPAC Name2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole
SMILESCc1ccc2c(-c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3c(-c3ccccc3)c2c1.FC(F)(F)c1cc2nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)oc2cc1C(F)(F)F
InChIInChI=1S/C35H19F6NO.C34H23NO/c36-34(37,38)27-18-29-30(19-28(27)35(39,40)41)43-33(42-29)22-16-14-21(15-17-22)32-25-12-6-4-10-23(25)31(20-8-2-1-3-9-20)24-11-5-7-13-26(24)32;1-22-15-20-28-29(21-22)33(23-9-3-2-4-10-23)27-12-6-5-11-26(27)32(28)24-16-18-25(19-17-24)34-35-30-13-7-8-14-31(30)36-34/h1-19H;2-21H,1H3
InChIKeyBMERCMABWGZLAR-UHFFFAOYSA-N
XLogP20.62
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.10
LogP ≤ 520.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Fluorescent brightener 367
CID 78769
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
US9714221, Example 192
CID 130233229
6-[5-(Hydroxymethyl)-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 142739914
Homopseudopteroxazole
CID 3003592
Benzoxazole, 2-(4-(2-(1,1'-biphenyl)-4-ylethenyl)phenyl)-5-(1,1-dimethylethyl)-
CID 85966
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
2-Methylnaphth(2,1-d)oxazole
CID 88652
Vat Red 10
CID 75417
2(1H)-Pyridinone, 5-ethyl-6-methyl-3-((naphth(2,3-d)oxazol-2-ylmethyl)amino)-
CID 454396

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole (CID 157392698) is 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole is Cc1ccc2c(-c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3c(-c3ccccc3)c2c1.FC(F)(F)c1cc2nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)oc2cc1C(F)(F)F.
What is the InChIKey of 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is BMERCMABWGZLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19F6NO.C34H23NO/c36-34(37,38)27-18-29-30(19-28(27)35(39,40)41)43-33(42-29)22-16-14-21(15-17-22)32-25-12-6-4-10-23(25)31(20-8-2-1-3-9-20)24-11-5-7-13-26(24)32;1-22-15-20-28-29(21-22)33(23-9-3-2-4-10-23)27-12-6-5-11-26(27)32(28)24-16-18-25(19-17-24)34-35-30-13-7-8-14-31(30)36-34/h1-19H;2-21H,1H3.
What are the key properties of 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole?
2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 1045.10 g/mol, XLogP of 20.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-phenylanthracen-9-yl)phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 157392698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).