1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]

C30H29F6NO — CID 58596581

IUPAC1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]
SMILESCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1c(cc(C(F)(F)F)c3cc(C(F)(F)F)ccc13)O2
InChIInChI=1S/C30H29F6NO/c1-4-5-6-9-16-37-25-11-8-7-10-23(25)27(2,3)28(37)15-14-21-20-13-12-19(29(31,32)33)17-22(20)24(30(34,35)36)18-26(21)38-28/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3
InChIKeyUBSTYUABJKIXDD-UHFFFAOYSA-N
MW533.56 g/mol
LogP9.36
Rot. Bonds5

About 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]

1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] (PubChem CID 58596581) has the molecular formula C30H29F6NO and a molecular weight of 533.56 g/mol. Its IUPAC name is 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole].

Molecular Properties

Compound Name1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]
PubChem CID58596581
Molecular FormulaC30H29F6NO
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]
SMILESCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1c(cc(C(F)(F)F)c3cc(C(F)(F)F)ccc13)O2
InChIInChI=1S/C30H29F6NO/c1-4-5-6-9-16-37-25-11-8-7-10-23(25)27(2,3)28(37)15-14-21-20-13-12-19(29(31,32)33)17-22(20)24(30(34,35)36)18-26(21)38-28/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3
InChIKeyUBSTYUABJKIXDD-UHFFFAOYSA-N
XLogP9.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 59.36
H-Bond Donors ≤ 50
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 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]?
The IUPAC name of 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] (CID 58596581) is 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole].
What is the SMILES notation for 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]?
The canonical SMILES for 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] is CCCCCCN1c2ccccc2C(C)(C)C12C=Cc1c(cc(C(F)(F)F)c3cc(C(F)(F)F)ccc13)O2.
What is the InChIKey of 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]?
The InChIKey is UBSTYUABJKIXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6NO/c1-4-5-6-9-16-37-25-11-8-7-10-23(25)27(2,3)28(37)15-14-21-20-13-12-19(29(31,32)33)17-22(20)24(30(34,35)36)18-26(21)38-28/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3.
What are the key properties of 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]?
1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] has a molecular weight of 533.56 g/mol, XLogP of 9.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-hexyl-3',3'-dimethyl-6,8-bis(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] is sourced from PubChem (CID 58596581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).