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

C80H58F8N4 — CID 102043896

IUPAC9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)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)c3ccccc3n4-c3c(F)c(F)cc(F)c3F)ccc21
InChIInChI=1S/C80H58F8N4/c1-3-5-7-9-15-39-89-67-33-27-49(43-59(67)61-45-51(29-35-69(61)89)23-25-53-31-37-73-57(41-53)55-17-11-13-19-71(55)91(73)79-75(85)63(81)47-64(82)76(79)86)21-22-50-28-34-68-60(44-50)62-46-52(30-36-70(62)90(68)40-16-10-8-6-4-2)24-26-54-32-38-74-58(42-54)56-18-12-14-20-72(56)92(74)80-77(87)65(83)48-66(84)78(80)88/h11-14,17-20,27-38,41-48H,3-10,15-16,39-40H2,1-2H3
InChIKeyLNALOPZXGPCQJD-UHFFFAOYSA-N
MW1227.36 g/mol
LogP21.35
Rot. Bonds14

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

9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole (PubChem CID 102043896) has the molecular formula C80H58F8N4 and a molecular weight of 1227.36 g/mol. Its IUPAC name is 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole.

Molecular Properties

Compound Name9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole
PubChem CID102043896
Molecular FormulaC80H58F8N4
Molecular Weight1227.36 g/mol
Exact Mass1226.45
IUPAC Name9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)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)c3ccccc3n4-c3c(F)c(F)cc(F)c3F)ccc21
InChIInChI=1S/C80H58F8N4/c1-3-5-7-9-15-39-89-67-33-27-49(43-59(67)61-45-51(29-35-69(61)89)23-25-53-31-37-73-57(41-53)55-17-11-13-19-71(55)91(73)79-75(85)63(81)47-64(82)76(79)86)21-22-50-28-34-68-60(44-50)62-46-52(30-36-70(62)90(68)40-16-10-8-6-4-2)24-26-54-32-38-74-58(42-54)56-18-12-14-20-72(56)92(74)80-77(87)65(83)48-66(84)78(80)88/h11-14,17-20,27-38,41-48H,3-10,15-16,39-40H2,1-2H3
InChIKeyLNALOPZXGPCQJD-UHFFFAOYSA-N
XLogP21.35
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.36
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole?
The IUPAC name of 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole (CID 102043896) is 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole.
What is the SMILES notation for 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole?
The canonical SMILES for 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)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)c3ccccc3n4-c3c(F)c(F)cc(F)c3F)ccc21.
What is the InChIKey of 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole?
The InChIKey is LNALOPZXGPCQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H58F8N4/c1-3-5-7-9-15-39-89-67-33-27-49(43-59(67)61-45-51(29-35-69(61)89)23-25-53-31-37-73-57(41-53)55-17-11-13-19-71(55)91(73)79-75(85)63(81)47-64(82)76(79)86)21-22-50-28-34-68-60(44-50)62-46-52(30-36-70(62)90(68)40-16-10-8-6-4-2)24-26-54-32-38-74-58(42-54)56-18-12-14-20-72(56)92(74)80-77(87)65(83)48-66(84)78(80)88/h11-14,17-20,27-38,41-48H,3-10,15-16,39-40H2,1-2H3.
What are the key properties of 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole?
9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole has a molecular weight of 1227.36 g/mol, XLogP of 21.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptyl-3-[2-[9-heptyl-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazol-3-yl]ethynyl]-6-[2-[9-(2,3,5,6-tetrafluorophenyl)carbazol-3-yl]ethynyl]carbazole is sourced from PubChem (CID 102043896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).