2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine

C33H26BrN3 — CID 118507617

IUPAC2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2
InChIInChI=1S/C33H26BrN3/c34-24-17-18-25-28(21-24)33(19-8-3-9-20-33)27-16-10-15-26(29(25)27)32-36-30(22-11-4-1-5-12-22)35-31(37-32)23-13-6-2-7-14-23/h1-2,4-7,10-18,21H,3,8-9,19-20H2
InChIKeyREYRKLOYDXCTJU-UHFFFAOYSA-N
MW544.50 g/mol
LogP8.87
Rot. Bonds3

About 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine

2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 118507617) has the molecular formula C33H26BrN3 and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID118507617
Molecular FormulaC33H26BrN3
Molecular Weight544.50 g/mol
Exact Mass543.13
IUPAC Name2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2
InChIInChI=1S/C33H26BrN3/c34-24-17-18-25-28(21-24)33(19-8-3-9-20-33)27-16-10-15-26(29(25)27)32-36-30(22-11-4-1-5-12-22)35-31(37-32)23-13-6-2-7-14-23/h1-2,4-7,10-18,21H,3,8-9,19-20H2
InChIKeyREYRKLOYDXCTJU-UHFFFAOYSA-N
XLogP8.87
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine (CID 118507617) is 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine is Brc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2.
What is the InChIKey of 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is REYRKLOYDXCTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN3/c34-24-17-18-25-28(21-24)33(19-8-3-9-20-33)27-16-10-15-26(29(25)27)32-36-30(22-11-4-1-5-12-22)35-31(37-32)23-13-6-2-7-14-23/h1-2,4-7,10-18,21H,3,8-9,19-20H2.
What are the key properties of 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine?
2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 544.50 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7'-bromospiro[cyclohexane-1,9'-fluorene]-4'-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 118507617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).