7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole

C82H56F6N4O2 — CID 126624356

IUPAC7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole
SMILESCCCC1(CCC)c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6cccc(OC(F)=C(F)F)c6)ccc54)c3)ccc2-c2cc3c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8cccc(OC(F)=C(F)F)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21
InChIInChI=1S/C82H56F6N4O2/c1-3-35-82(36-4-2)70-46-56(50-14-10-18-59(40-50)92-73-24-8-6-22-64(73)67-44-55(28-31-75(67)92)52-16-12-20-61(42-52)94-81(88)79(85)86)25-29-62(70)65-47-69-68-45-53(26-32-76(68)90(77(69)48-71(65)82)57-33-37-89-38-34-57)49-13-9-17-58(39-49)91-72-23-7-5-21-63(72)66-43-54(27-30-74(66)91)51-15-11-19-60(41-51)93-80(87)78(83)84/h5-34,37-48H,3-4,35-36H2,1-2H3
InChIKeyMQSIZGAGCHFUEB-UHFFFAOYSA-N
MW1243.36 g/mol
LogP23.74
Rot. Bonds15

About 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole

7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole (PubChem CID 126624356) has the molecular formula C82H56F6N4O2 and a molecular weight of 1243.36 g/mol. Its IUPAC name is 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole.

Molecular Properties

Compound Name7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole
PubChem CID126624356
Molecular FormulaC82H56F6N4O2
Molecular Weight1243.36 g/mol
Exact Mass1242.43
IUPAC Name7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole
SMILESCCCC1(CCC)c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6cccc(OC(F)=C(F)F)c6)ccc54)c3)ccc2-c2cc3c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8cccc(OC(F)=C(F)F)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21
InChIInChI=1S/C82H56F6N4O2/c1-3-35-82(36-4-2)70-46-56(50-14-10-18-59(40-50)92-73-24-8-6-22-64(73)67-44-55(28-31-75(67)92)52-16-12-20-61(42-52)94-81(88)79(85)86)25-29-62(70)65-47-69-68-45-53(26-32-76(68)90(77(69)48-71(65)82)57-33-37-89-38-34-57)49-13-9-17-58(39-49)91-72-23-7-5-21-63(72)66-43-54(27-30-74(66)91)51-15-11-19-60(41-51)93-80(87)78(83)84/h5-34,37-48H,3-4,35-36H2,1-2H3
InChIKeyMQSIZGAGCHFUEB-UHFFFAOYSA-N
XLogP23.74
TPSA46.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.36
LogP ≤ 523.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The IUPAC name of 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole (CID 126624356) is 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole.
What is the SMILES notation for 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The canonical SMILES for 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole is CCCC1(CCC)c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6cccc(OC(F)=C(F)F)c6)ccc54)c3)ccc2-c2cc3c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8cccc(OC(F)=C(F)F)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21.
What is the InChIKey of 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The InChIKey is MQSIZGAGCHFUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56F6N4O2/c1-3-35-82(36-4-2)70-46-56(50-14-10-18-59(40-50)92-73-24-8-6-22-64(73)67-44-55(28-31-75(67)92)52-16-12-20-61(42-52)94-81(88)79(85)86)25-29-62(70)65-47-69-68-45-53(26-32-76(68)90(77(69)48-71(65)82)57-33-37-89-38-34-57)49-13-9-17-58(39-49)91-72-23-7-5-21-63(72)66-43-54(27-30-74(66)91)51-15-11-19-60(41-51)93-80(87)78(83)84/h5-34,37-48H,3-4,35-36H2,1-2H3.
What are the key properties of 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole has a molecular weight of 1243.36 g/mol, XLogP of 23.74, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dipropyl-5-pyridin-4-yl-2,9-bis[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole is sourced from PubChem (CID 126624356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).