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

C63H37N3 — CID 58233306

IUPAC2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4cccc5ccccc45)n3)cc21
InChIInChI=1S/C63H37N3/c1-2-18-41-38(16-1)17-15-25-50(41)61-65-59(39-32-34-48-46-23-7-13-30-55(46)62(57(48)36-39)51-26-9-3-19-42(51)43-20-4-10-27-52(43)62)64-60(66-61)40-33-35-49-47-24-8-14-31-56(47)63(58(49)37-40)53-28-11-5-21-44(53)45-22-6-12-29-54(45)63/h1-37H
InChIKeyJOKDTHCTGSZJCE-UHFFFAOYSA-N
MW836.01 g/mol
LogP14.71
Rot. Bonds3

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

2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 58233306) has the molecular formula C63H37N3 and a molecular weight of 836.01 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
PubChem CID58233306
Molecular FormulaC63H37N3
Molecular Weight836.01 g/mol
Exact Mass835.30
IUPAC Name2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4cccc5ccccc45)n3)cc21
InChIInChI=1S/C63H37N3/c1-2-18-41-38(16-1)17-15-25-50(41)61-65-59(39-32-34-48-46-23-7-13-30-55(46)62(57(48)36-39)51-26-9-3-19-42(51)43-20-4-10-27-52(43)62)64-60(66-61)40-33-35-49-47-24-8-14-31-56(47)63(58(49)37-40)53-28-11-5-21-44(53)45-22-6-12-29-54(45)63/h1-37H
InChIKeyJOKDTHCTGSZJCE-UHFFFAOYSA-N
XLogP14.71
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.01
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The IUPAC name of 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 58233306) is 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4cccc5ccccc45)n3)cc21.
What is the InChIKey of 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The InChIKey is JOKDTHCTGSZJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N3/c1-2-18-41-38(16-1)17-15-25-50(41)61-65-59(39-32-34-48-46-23-7-13-30-55(46)62(57(48)36-39)51-26-9-3-19-42(51)43-20-4-10-27-52(43)62)64-60(66-61)40-33-35-49-47-24-8-14-31-56(47)63(58(49)37-40)53-28-11-5-21-44(53)45-22-6-12-29-54(45)63/h1-37H.
What are the key properties of 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 836.01 g/mol, XLogP of 14.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 58233306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).