2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine

C30H20F3N2OP — CID 153421257

IUPAC2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine
SMILESCc1ccnc(-p2c3ccccc3c3ccc(-c4cccc(Oc5ncccc5C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C30H20F3N2OP/c1-19-13-15-34-28(16-19)37-26-10-3-2-8-23(26)24-12-11-21(18-27(24)37)20-6-4-7-22(17-20)36-29-25(30(31,32)33)9-5-14-35-29/h2-18H,1H3
InChIKeyKPZNQKYSQLYYBE-UHFFFAOYSA-N
MW512.47 g/mol
LogP9.55
Rot. Bonds4

About 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine

2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine (PubChem CID 153421257) has the molecular formula C30H20F3N2OP and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine
PubChem CID153421257
Molecular FormulaC30H20F3N2OP
Molecular Weight512.47 g/mol
Exact Mass512.13
IUPAC Name2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine
SMILESCc1ccnc(-p2c3ccccc3c3ccc(-c4cccc(Oc5ncccc5C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C30H20F3N2OP/c1-19-13-15-34-28(16-19)37-26-10-3-2-8-23(26)24-12-11-21(18-27(24)37)20-6-4-7-22(17-20)36-29-25(30(31,32)33)9-5-14-35-29/h2-18H,1H3
InChIKeyKPZNQKYSQLYYBE-UHFFFAOYSA-N
XLogP9.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine (CID 153421257) is 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine is Cc1ccnc(-p2c3ccccc3c3ccc(-c4cccc(Oc5ncccc5C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine?
The InChIKey is KPZNQKYSQLYYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N2OP/c1-19-13-15-34-28(16-19)37-26-10-3-2-8-23(26)24-12-11-21(18-27(24)37)20-6-4-7-22(17-20)36-29-25(30(31,32)33)9-5-14-35-29/h2-18H,1H3.
What are the key properties of 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine?
2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine has a molecular weight of 512.47 g/mol, XLogP of 9.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-methyl-2-pyridinyl)benzo[b]phosphindol-3-yl]phenoxy]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 153421257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).