5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile

C51H30N4 — CID 162775862

IUPAC5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
SMILESN#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C51H30N4/c52-31-36-20-12-28-44-46(36)47-38(24-13-29-45(47)51(44)42-26-8-6-22-39(42)40-23-7-9-27-43(40)51)34-18-10-19-35(30-34)49-53-48(33-15-2-1-3-16-33)54-50(55-49)41-25-11-17-32-14-4-5-21-37(32)41/h1-30H
InChIKeyGQKDYEGFNBYQRU-UHFFFAOYSA-N
MW698.83 g/mol
LogP11.91
Rot. Bonds4

About 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile

5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile (PubChem CID 162775862) has the molecular formula C51H30N4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile.

Molecular Properties

Compound Name5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
PubChem CID162775862
Molecular FormulaC51H30N4
Molecular Weight698.83 g/mol
Exact Mass698.25
IUPAC Name5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
SMILESN#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C51H30N4/c52-31-36-20-12-28-44-46(36)47-38(24-13-29-45(47)51(44)42-26-8-6-22-39(42)40-23-7-9-27-43(40)51)34-18-10-19-35(30-34)49-53-48(33-15-2-1-3-16-33)54-50(55-49)41-25-11-17-32-14-4-5-21-37(32)41/h1-30H
InChIKeyGQKDYEGFNBYQRU-UHFFFAOYSA-N
XLogP11.91
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162776457
9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile
CID 162775917
2-naphthalen-1-yl-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648556
2-(3,5-diphenylphenyl)-4-[4-(5-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-6-phenyl-1,3,5-triazine;5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile;5'-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 163724031
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 153452226
2-[3-(9,9-diphenylfluoren-4-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 146649016
5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
CID 162775821
2-naphthalen-1-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 146649139
7'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 166796512
CID 146495903
CID 146495903
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587539
2,4-dinaphthalen-1-yl-6-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine
CID 167359765

Frequently Asked Questions

What is the IUPAC name of 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile?
The IUPAC name of 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile (CID 162775862) is 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile.
What is the SMILES notation for 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile?
The canonical SMILES for 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile is N#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)cccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile?
The InChIKey is GQKDYEGFNBYQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4/c52-31-36-20-12-28-44-46(36)47-38(24-13-29-45(47)51(44)42-26-8-6-22-39(42)40-23-7-9-27-43(40)51)34-18-10-19-35(30-34)49-53-48(33-15-2-1-3-16-33)54-50(55-49)41-25-11-17-32-14-4-5-21-37(32)41/h1-30H.
What are the key properties of 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile?
5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile has a molecular weight of 698.83 g/mol, XLogP of 11.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile is sourced from PubChem (CID 162775862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).