9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole

C69H34F10N6 — CID 88878779

IUPAC9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole
SMILESFc1c(F)c(F)c(-c2nc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cc5c5cc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)ccc54)cc3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C69H34F10N6/c70-57-55(58(71)62(75)65(78)61(57)74)68-80-67(81-69(82-68)56-59(72)63(76)66(79)64(77)60(56)73)37-19-23-40(24-20-37)83-51-29-25-41(84-49-17-9-7-15-43(49)45-27-21-38(31-53(45)84)35-11-3-1-4-12-35)33-47(51)48-34-42(26-30-52(48)83)85-50-18-10-8-16-44(50)46-28-22-39(32-54(46)85)36-13-5-2-6-14-36/h1-34H
InChIKeyKYMBYYPGMZYVDR-UHFFFAOYSA-N
MW1137.05 g/mol
LogP18.89
Rot. Bonds8

About 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole

9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole (PubChem CID 88878779) has the molecular formula C69H34F10N6 and a molecular weight of 1137.05 g/mol. Its IUPAC name is 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole
PubChem CID88878779
Molecular FormulaC69H34F10N6
Molecular Weight1137.05 g/mol
Exact Mass1136.27
IUPAC Name9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole
SMILESFc1c(F)c(F)c(-c2nc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cc5c5cc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)ccc54)cc3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C69H34F10N6/c70-57-55(58(71)62(75)65(78)61(57)74)68-80-67(81-69(82-68)56-59(72)63(76)66(79)64(77)60(56)73)37-19-23-40(24-20-37)83-51-29-25-41(84-49-17-9-7-15-43(49)45-27-21-38(31-53(45)84)35-11-3-1-4-12-35)33-47(51)48-34-42(26-30-52(48)83)85-50-18-10-8-16-44(50)46-28-22-39(32-54(46)85)36-13-5-2-6-14-36/h1-34H
InChIKeyKYMBYYPGMZYVDR-UHFFFAOYSA-N
XLogP18.89
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.05
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole?
The IUPAC name of 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole (CID 88878779) is 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole.
What is the SMILES notation for 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole?
The canonical SMILES for 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole is Fc1c(F)c(F)c(-c2nc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cc5c5cc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)ccc54)cc3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F.
What is the InChIKey of 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole?
The InChIKey is KYMBYYPGMZYVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H34F10N6/c70-57-55(58(71)62(75)65(78)61(57)74)68-80-67(81-69(82-68)56-59(72)63(76)66(79)64(77)60(56)73)37-19-23-40(24-20-37)83-51-29-25-41(84-49-17-9-7-15-43(49)45-27-21-38(31-53(45)84)35-11-3-1-4-12-35)33-47(51)48-34-42(26-30-52(48)83)85-50-18-10-8-16-44(50)46-28-22-39(32-54(46)85)36-13-5-2-6-14-36/h1-34H.
What are the key properties of 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole?
9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole has a molecular weight of 1137.05 g/mol, XLogP of 18.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole is sourced from PubChem (CID 88878779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).