9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole

C54H28F2N6 — CID 88886977

IUPAC9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc43)n2)cc1
InChIInChI=1S/C54H28F2N6/c1-57-36-18-11-31(12-19-36)51-59-52(32-13-20-37(58-2)21-14-32)61-53(60-51)33-15-23-41-39-7-3-5-9-45(39)54(47(41)27-33)46-10-6-4-8-40(46)42-24-22-38(30-48(42)54)62-49-25-16-34(55)28-43(49)44-29-35(56)17-26-50(44)62/h3-30H
InChIKeyFUAZWCGCTASDGN-UHFFFAOYSA-N
MW798.86 g/mol
LogP13.69
Rot. Bonds4

About 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole

9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole (PubChem CID 88886977) has the molecular formula C54H28F2N6 and a molecular weight of 798.86 g/mol. Its IUPAC name is 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole
PubChem CID88886977
Molecular FormulaC54H28F2N6
Molecular Weight798.86 g/mol
Exact Mass798.23
IUPAC Name9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc43)n2)cc1
InChIInChI=1S/C54H28F2N6/c1-57-36-18-11-31(12-19-36)51-59-52(32-13-20-37(58-2)21-14-32)61-53(60-51)33-15-23-41-39-7-3-5-9-45(39)54(47(41)27-33)46-10-6-4-8-40(46)42-24-22-38(30-48(42)54)62-49-25-16-34(55)28-43(49)44-29-35(56)17-26-50(44)62/h3-30H
InChIKeyFUAZWCGCTASDGN-UHFFFAOYSA-N
XLogP13.69
TPSA52.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.86
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole?
The IUPAC name of 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole (CID 88886977) is 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole is [C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc43)n2)cc1.
What is the InChIKey of 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole?
The InChIKey is FUAZWCGCTASDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F2N6/c1-57-36-18-11-31(12-19-36)51-59-52(32-13-20-37(58-2)21-14-32)61-53(60-51)33-15-23-41-39-7-3-5-9-45(39)54(47(41)27-33)46-10-6-4-8-40(46)42-24-22-38(30-48(42)54)62-49-25-16-34(55)28-43(49)44-29-35(56)17-26-50(44)62/h3-30H.
What are the key properties of 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole?
9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole has a molecular weight of 798.86 g/mol, XLogP of 13.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4,6-bis(4-isocyanophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole is sourced from PubChem (CID 88886977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).