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

C52H22F10N4 — CID 88886975

IUPAC9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
SMILESFc1c(F)c(F)c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-n5c6ccccc6c6ccccc65)cc43)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C52H22F10N4/c53-39-37(40(54)44(58)47(61)43(39)57)50-63-49(64-51(65-50)38-41(55)45(59)48(62)46(60)42(38)56)23-17-19-27-25-9-1-5-13-31(25)52(33(27)21-23)32-14-6-2-10-26(32)28-20-18-24(22-34(28)52)66-35-15-7-3-11-29(35)30-12-4-8-16-36(30)66/h1-22H
InChIKeyBNNMDRZYTRDTNH-UHFFFAOYSA-N
MW892.76 g/mol
LogP13.70
Rot. Bonds4

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

9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole (PubChem CID 88886975) has the molecular formula C52H22F10N4 and a molecular weight of 892.76 g/mol. Its IUPAC name is 9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole.

Molecular Properties

Compound Name9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
PubChem CID88886975
Molecular FormulaC52H22F10N4
Molecular Weight892.76 g/mol
Exact Mass892.17
IUPAC Name9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
SMILESFc1c(F)c(F)c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-n5c6ccccc6c6ccccc65)cc43)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C52H22F10N4/c53-39-37(40(54)44(58)47(61)43(39)57)50-63-49(64-51(65-50)38-41(55)45(59)48(62)46(60)42(38)56)23-17-19-27-25-9-1-5-13-31(25)52(33(27)21-23)32-14-6-2-10-26(32)28-20-18-24(22-34(28)52)66-35-15-7-3-11-29(35)30-12-4-8-16-36(30)66/h1-22H
InChIKeyBNNMDRZYTRDTNH-UHFFFAOYSA-N
XLogP13.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.76
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole?
The IUPAC name of 9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole (CID 88886975) is 9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole.
What is the SMILES notation for 9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole?
The canonical SMILES for 9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole is Fc1c(F)c(F)c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-n5c6ccccc6c6ccccc65)cc43)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F.
What is the InChIKey of 9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole?
The InChIKey is BNNMDRZYTRDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H22F10N4/c53-39-37(40(54)44(58)47(61)43(39)57)50-63-49(64-51(65-50)38-41(55)45(59)48(62)46(60)42(38)56)23-17-19-27-25-9-1-5-13-31(25)52(33(27)21-23)32-14-6-2-10-26(32)28-20-18-24(22-34(28)52)66-35-15-7-3-11-29(35)30-12-4-8-16-36(30)66/h1-22H.
What are the key properties of 9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole?
9-[2-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole has a molecular weight of 892.76 g/mol, XLogP of 13.70, 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(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole is sourced from PubChem (CID 88886975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).