2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole

C52H29F9N4O2 — CID 88590522

IUPAC2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole
SMILESCc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccccn6)ccc5-c5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5)cc4)cc3)oc12
InChIInChI=1S/C52H29F9N4O2/c1-28-42(50(53,54)55)43(51(56,57)58)44(52(59,60)61)46-47(28)67-49(65-46)36-23-15-32(16-24-36)30-11-19-34(20-12-30)45-37(25-26-39(63-45)38-6-4-5-27-62-38)33-17-9-29(10-18-33)31-13-21-35(22-14-31)48-64-40-7-2-3-8-41(40)66-48/h2-27H,1H3
InChIKeyPYUKGQHAFYAPNN-UHFFFAOYSA-N
MW912.81 g/mol
LogP15.79
Rot. Bonds7

About 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole

2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole (PubChem CID 88590522) has the molecular formula C52H29F9N4O2 and a molecular weight of 912.81 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole
PubChem CID88590522
Molecular FormulaC52H29F9N4O2
Molecular Weight912.81 g/mol
Exact Mass912.21
IUPAC Name2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole
SMILESCc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccccn6)ccc5-c5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5)cc4)cc3)oc12
InChIInChI=1S/C52H29F9N4O2/c1-28-42(50(53,54)55)43(51(56,57)58)44(52(59,60)61)46-47(28)67-49(65-46)36-23-15-32(16-24-36)30-11-19-34(20-12-30)45-37(25-26-39(63-45)38-6-4-5-27-62-38)33-17-9-29(10-18-33)31-13-21-35(22-14-31)48-64-40-7-2-3-8-41(40)66-48/h2-27H,1H3
InChIKeyPYUKGQHAFYAPNN-UHFFFAOYSA-N
XLogP15.79
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.81
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole (CID 88590522) is 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole is Cc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccccn6)ccc5-c5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5)cc4)cc3)oc12.
What is the InChIKey of 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is PYUKGQHAFYAPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29F9N4O2/c1-28-42(50(53,54)55)43(51(56,57)58)44(52(59,60)61)46-47(28)67-49(65-46)36-23-15-32(16-24-36)30-11-19-34(20-12-30)45-37(25-26-39(63-45)38-6-4-5-27-62-38)33-17-9-29(10-18-33)31-13-21-35(22-14-31)48-64-40-7-2-3-8-41(40)66-48/h2-27H,1H3.
What are the key properties of 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole?
2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 912.81 g/mol, XLogP of 15.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 88590522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).