2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

C53H32N4 — CID 162776394

IUPAC2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc2c(c1)-c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C53H32N4/c1-54-39-29-31-49-45(33-39)44-32-38(28-30-48(44)53(49)46-22-12-10-19-41(46)42-20-11-13-23-47(42)53)34-24-26-37(27-25-34)51-55-50(36-16-6-3-7-17-36)56-52(57-51)43-21-9-8-18-40(43)35-14-4-2-5-15-35/h2-33H
InChIKeyOTMMHNURRLAWED-UHFFFAOYSA-N
MW724.87 g/mol
LogP13.10
Rot. Bonds5

About 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 162776394) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
PubChem CID162776394
Molecular FormulaC53H32N4
Molecular Weight724.87 g/mol
Exact Mass724.26
IUPAC Name2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc2c(c1)-c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C53H32N4/c1-54-39-29-31-49-45(33-39)44-32-38(28-30-48(44)53(49)46-22-12-10-19-41(46)42-20-11-13-23-47(42)53)34-24-26-37(27-25-34)51-55-50(36-16-6-3-7-17-36)56-52(57-51)43-21-9-8-18-40(43)35-14-4-2-5-15-35/h2-33H
InChIKeyOTMMHNURRLAWED-UHFFFAOYSA-N
XLogP13.10
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 162776255
2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162776400
2-[3-(6-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 162776070
2-phenyl-4-(2-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 167177813
2-(3,5-diphenylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153287655
2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176848011
2-(3,5-diphenylphenyl)-4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 162775952
4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 162776134
2-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-isocyanophenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176848104
2,4-diphenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 130261102
2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158025405
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 162776394) is 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)-c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)ccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is OTMMHNURRLAWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c1-54-39-29-31-49-45(33-39)44-32-38(28-30-48(44)53(49)46-22-12-10-19-41(46)42-20-11-13-23-47(42)53)34-24-26-37(27-25-34)51-55-50(36-16-6-3-7-17-36)56-52(57-51)43-21-9-8-18-40(43)35-14-4-2-5-15-35/h2-33H.
What are the key properties of 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 724.87 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162776394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).