2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine

C40H24BrN3 — CID 90335742

IUPAC2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C40H24BrN3/c41-28-20-22-32-30-16-8-10-18-34(30)40(36(32)24-28)33-17-9-7-15-29(33)31-21-19-27(23-35(31)40)39-43-37(25-11-3-1-4-12-25)42-38(44-39)26-13-5-2-6-14-26/h1-24H
InChIKeyKOSBNEADYSYKTO-UHFFFAOYSA-N
MW626.56 g/mol
LogP9.98
Rot. Bonds3

About 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine

2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 90335742) has the molecular formula C40H24BrN3 and a molecular weight of 626.56 g/mol. Its IUPAC name is 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID90335742
Molecular FormulaC40H24BrN3
Molecular Weight626.56 g/mol
Exact Mass625.12
IUPAC Name2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C40H24BrN3/c41-28-20-22-32-30-16-8-10-18-34(30)40(36(32)24-28)33-17-9-7-15-29(33)31-21-19-27(23-35(31)40)39-43-37(25-11-3-1-4-12-25)42-38(44-39)26-13-5-2-6-14-26/h1-24H
InChIKeyKOSBNEADYSYKTO-UHFFFAOYSA-N
XLogP9.98
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine (CID 90335742) is 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine is Brc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KOSBNEADYSYKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24BrN3/c41-28-20-22-32-30-16-8-10-18-34(30)40(36(32)24-28)33-17-9-7-15-29(33)31-21-19-27(23-35(31)40)39-43-37(25-11-3-1-4-12-25)42-38(44-39)26-13-5-2-6-14-26/h1-24H.
What are the key properties of 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine?
2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 626.56 g/mol, XLogP of 9.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 90335742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).