9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole

C101H79F8N5 — CID 102043898

IUPAC9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole
SMILESCCCCCCCn1c2ccc(C#Cc3ccc4c(c3)c3cc(C#Cc5ccc6c(c5)c5ccccc5n6-c5c(F)c(F)cc(F)c5F)ccc3n4CCCCCCC)cc2c2cc(C#Cc3ccc4c(c3)c3cc(C#Cc5ccc6c(c5)c5ccccc5n6-c5c(F)c(F)cc(F)c5F)ccc3n4CCCCCCC)ccc21
InChIInChI=1S/C101H79F8N5/c1-4-7-10-13-20-51-110-86-43-35-64(27-29-66-37-45-88-78(58-66)80-60-68(39-47-90(80)111(88)52-21-14-11-8-5-2)31-33-70-41-49-94-74(54-70)72-23-16-18-25-92(72)113(94)100-96(106)82(102)62-83(103)97(100)107)56-76(86)77-57-65(36-44-87(77)110)28-30-67-38-46-89-79(59-67)81-61-69(40-48-91(81)112(89)53-22-15-12-9-6-3)32-34-71-42-50-95-75(55-71)73-24-17-19-26-93(73)114(95)101-98(108)84(104)63-85(105)99(101)109/h16-19,23-26,35-50,54-63H,4-15,20-22,51-53H2,1-3H3
InChIKeyJHMDMJDGXOSERT-UHFFFAOYSA-N
MW1514.76 g/mol
LogP26.83
Rot. Bonds20

About 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole

9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole (PubChem CID 102043898) has the molecular formula C101H79F8N5 and a molecular weight of 1514.76 g/mol. Its IUPAC name is 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole.

Molecular Properties

Compound Name9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole
PubChem CID102043898
Molecular FormulaC101H79F8N5
Molecular Weight1514.76 g/mol
Exact Mass1513.62
IUPAC Name9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole
SMILESCCCCCCCn1c2ccc(C#Cc3ccc4c(c3)c3cc(C#Cc5ccc6c(c5)c5ccccc5n6-c5c(F)c(F)cc(F)c5F)ccc3n4CCCCCCC)cc2c2cc(C#Cc3ccc4c(c3)c3cc(C#Cc5ccc6c(c5)c5ccccc5n6-c5c(F)c(F)cc(F)c5F)ccc3n4CCCCCCC)ccc21
InChIInChI=1S/C101H79F8N5/c1-4-7-10-13-20-51-110-86-43-35-64(27-29-66-37-45-88-78(58-66)80-60-68(39-47-90(80)111(88)52-21-14-11-8-5-2)31-33-70-41-49-94-74(54-70)72-23-16-18-25-92(72)113(94)100-96(106)82(102)62-83(103)97(100)107)56-76(86)77-57-65(36-44-87(77)110)28-30-67-38-46-89-79(59-67)81-61-69(40-48-91(81)112(89)53-22-15-12-9-6-3)32-34-71-42-50-95-75(55-71)73-24-17-19-26-93(73)114(95)101-98(108)84(104)63-85(105)99(101)109/h16-19,23-26,35-50,54-63H,4-15,20-22,51-53H2,1-3H3
InChIKeyJHMDMJDGXOSERT-UHFFFAOYSA-N
XLogP26.83
TPSA24.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001514.76
LogP ≤ 526.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole?
The IUPAC name of 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole (CID 102043898) is 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole.
What is the SMILES notation for 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole?
The canonical SMILES for 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole is CCCCCCCn1c2ccc(C#Cc3ccc4c(c3)c3cc(C#Cc5ccc6c(c5)c5ccccc5n6-c5c(F)c(F)cc(F)c5F)ccc3n4CCCCCCC)cc2c2cc(C#Cc3ccc4c(c3)c3cc(C#Cc5ccc6c(c5)c5ccccc5n6-c5c(F)c(F)cc(F)c5F)ccc3n4CCCCCCC)ccc21.
What is the InChIKey of 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole?
The InChIKey is JHMDMJDGXOSERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H79F8N5/c1-4-7-10-13-20-51-110-86-43-35-64(27-29-66-37-45-88-78(58-66)80-60-68(39-47-90(80)111(88)52-21-14-11-8-5-2)31-33-70-41-49-94-74(54-70)72-23-16-18-25-92(72)113(94)100-96(106)82(102)62-83(103)97(100)107)56-76(86)77-57-65(36-44-87(77)110)28-30-67-38-46-89-79(59-67)81-61-69(40-48-91(81)112(89)53-22-15-12-9-6-3)32-34-71-42-50-95-75(55-71)73-24-17-19-26-93(73)114(95)101-98(108)84(104)63-85(105)99(101)109/h16-19,23-26,35-50,54-63H,4-15,20-22,51-53H2,1-3H3.
What are the key properties of 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole?
9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole has a molecular weight of 1514.76 g/mol, XLogP of 26.83, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptyl-3,6-bis[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]carbazole is sourced from PubChem (CID 102043898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).