6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine

C29H20F6NOP — CID 134850227

IUPAC6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine
SMILESCc1ccc2c(c1)c(P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)nc1ccc(C)cc12
InChIInChI=1S/C29H20F6NOP/c1-17-3-13-23-24-15-18(2)4-14-26(24)36-27(25(23)16-17)38(37,21-9-5-19(6-10-21)28(30,31)32)22-11-7-20(8-12-22)29(33,34)35/h3-16H,1-2H3
InChIKeyIDJSVNUKJQQJLS-UHFFFAOYSA-N
MW543.45 g/mol
LogP7.68
Rot. Bonds3

About 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine

6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine (PubChem CID 134850227) has the molecular formula C29H20F6NOP and a molecular weight of 543.45 g/mol. Its IUPAC name is 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine.

Molecular Properties

Compound Name6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine
PubChem CID134850227
Molecular FormulaC29H20F6NOP
Molecular Weight543.45 g/mol
Exact Mass543.12
IUPAC Name6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine
SMILESCc1ccc2c(c1)c(P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)nc1ccc(C)cc12
InChIInChI=1S/C29H20F6NOP/c1-17-3-13-23-24-15-18(2)4-14-26(24)36-27(25(23)16-17)38(37,21-9-5-19(6-10-21)28(30,31)32)22-11-7-20(8-12-22)29(33,34)35/h3-16H,1-2H3
InChIKeyIDJSVNUKJQQJLS-UHFFFAOYSA-N
XLogP7.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene
CID 88865175
2-bis[4-(trifluoromethyl)phenyl]phosphoryltriphenylene
CID 88865311
2-bis[4-(trifluoromethyl)phenyl]phosphoryl-8-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphoryl]dibenzofuran
CID 88865185
4,6-dimethyl-2-(trifluoromethyl)quinoline
CID 70809225
16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
CID 126608669
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
CID 58426560
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylphenanthridine
CID 102237067
2-methyl-6-(trifluoromethyl)phenanthridine-8-carbonitrile
CID 164678069
[6-methyl-2-(trifluoromethyl)quinolin-4-yl]boronic acid
CID 75486024
4-(difluoromethyl)-2-diphenylphosphoryl-6-methylquinoline
CID 176895476
10-methyl-3-(trifluoromethyl)naphtho[1,2-b]phenanthrene
CID 58426666
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023

Frequently Asked Questions

What is the IUPAC name of 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine?
The IUPAC name of 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine (CID 134850227) is 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine.
What is the SMILES notation for 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine?
The canonical SMILES for 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine is Cc1ccc2c(c1)c(P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)nc1ccc(C)cc12.
What is the InChIKey of 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine?
The InChIKey is IDJSVNUKJQQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6NOP/c1-17-3-13-23-24-15-18(2)4-14-26(24)36-27(25(23)16-17)38(37,21-9-5-19(6-10-21)28(30,31)32)22-11-7-20(8-12-22)29(33,34)35/h3-16H,1-2H3.
What are the key properties of 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine?
6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine has a molecular weight of 543.45 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine is sourced from PubChem (CID 134850227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).