4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine

C46H29N3 — CID 171060145

IUPAC4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine
SMILESC1=CC2(C3=Cc4ccccc4C3=C1)C1=Cc3ccccc3C1=CC=C2c1c(-c2ccccc2)nnnc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C46H29N3/c1-3-14-30(15-4-1)34-20-11-12-23-39(34)45-43(44(47-49-48-45)31-16-5-2-6-17-31)40-26-25-38-36-22-10-8-19-33(36)29-42(38)46(40)27-13-24-37-35-21-9-7-18-32(35)28-41(37)46/h1-29H
InChIKeyNBUOBAXGRIUWKN-UHFFFAOYSA-N
MW623.76 g/mol
LogP10.79
Rot. Bonds4

About 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine

4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine (PubChem CID 171060145) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine.

Molecular Properties

Compound Name4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine
PubChem CID171060145
Molecular FormulaC46H29N3
Molecular Weight623.76 g/mol
Exact Mass623.24
IUPAC Name4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine
SMILESC1=CC2(C3=Cc4ccccc4C3=C1)C1=Cc3ccccc3C1=CC=C2c1c(-c2ccccc2)nnnc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C46H29N3/c1-3-14-30(15-4-1)34-20-11-12-23-39(34)45-43(44(47-49-48-45)31-16-5-2-6-17-31)40-26-25-38-36-22-10-8-19-33(36)29-42(38)46(40)27-13-24-37-35-21-9-7-18-32(35)28-41(37)46/h1-29H
InChIKeyNBUOBAXGRIUWKN-UHFFFAOYSA-N
XLogP10.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine?
The IUPAC name of 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine (CID 171060145) is 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine.
What is the SMILES notation for 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine?
The canonical SMILES for 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine is C1=CC2(C3=Cc4ccccc4C3=C1)C1=Cc3ccccc3C1=CC=C2c1c(-c2ccccc2)nnnc1-c1ccccc1-c1ccccc1.
What is the InChIKey of 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine?
The InChIKey is NBUOBAXGRIUWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-3-14-30(15-4-1)34-20-11-12-23-39(34)45-43(44(47-49-48-45)31-16-5-2-6-17-31)40-26-25-38-36-22-10-8-19-33(36)29-42(38)46(40)27-13-24-37-35-21-9-7-18-32(35)28-41(37)46/h1-29H.
What are the key properties of 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine?
4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine has a molecular weight of 623.76 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(2-phenylphenyl)-5-(1,1'-spirobi[fluorene]-2'-yl)triazine is sourced from PubChem (CID 171060145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).