4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C29H28F3N3 — CID 126725927

IUPAC4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)[nH]n3)c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C29H28F3N3/c1-4-5-6-9-18-14-22-20-10-7-8-11-23(20)28(2,3)24(22)16-21(18)19-12-13-33-25(15-19)26-17-27(35-34-26)29(30,31)32/h7-8,10-17H,4-6,9H2,1-3H3,(H,34,35)
InChIKeyLIRXWRFGDMQNHS-UHFFFAOYSA-N
MW475.56 g/mol
LogP8.20
Rot. Bonds6

About 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 126725927) has the molecular formula C29H28F3N3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID126725927
Molecular FormulaC29H28F3N3
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)[nH]n3)c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C29H28F3N3/c1-4-5-6-9-18-14-22-20-10-7-8-11-23(20)28(2,3)24(22)16-21(18)19-12-13-33-25(15-19)26-17-27(35-34-26)29(30,31)32/h7-8,10-17H,4-6,9H2,1-3H3,(H,34,35)
InChIKeyLIRXWRFGDMQNHS-UHFFFAOYSA-N
XLogP8.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 126725927) is 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)[nH]n3)c1)C(C)(C)c1ccccc1-2.
What is the InChIKey of 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is LIRXWRFGDMQNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3/c1-4-5-6-9-18-14-22-20-10-7-8-11-23(20)28(2,3)24(22)16-21(18)19-12-13-33-25(15-19)26-17-27(35-34-26)29(30,31)32/h7-8,10-17H,4-6,9H2,1-3H3,(H,34,35).
What are the key properties of 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 475.56 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethyl-3-pentylfluoren-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 126725927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).