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

C82H56F5IN4O2 — CID 139472646

IUPAC2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[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(O/C(F)=C(\F)I)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21
InChIInChI=1S/C82H56F5IN4O2/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)66-43-54(27-30-75(66)92)51-15-11-19-60(41-51)93-80(86)78(83)84)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)67-44-55(28-31-74(67)91)52-16-12-20-61(42-52)94-81(87)79(85)88/h5-34,37-48H,3-4,35-36H2,1-2H3/b81-79+
InChIKeyBPNIULGJEKKKKM-DTXUAOLNSA-N
MW1351.27 g/mol
LogP24.20
Rot. Bonds15

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

2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole (PubChem CID 139472646) has the molecular formula C82H56F5IN4O2 and a molecular weight of 1351.27 g/mol. Its IUPAC name is 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole
PubChem CID139472646
Molecular FormulaC82H56F5IN4O2
Molecular Weight1351.27 g/mol
Exact Mass1350.34
IUPAC Name2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[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(O/C(F)=C(\F)I)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21
InChIInChI=1S/C82H56F5IN4O2/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)66-43-54(27-30-75(66)92)51-15-11-19-60(41-51)93-80(86)78(83)84)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)67-44-55(28-31-74(67)91)52-16-12-20-61(42-52)94-81(87)79(85)88/h5-34,37-48H,3-4,35-36H2,1-2H3/b81-79+
InChIKeyBPNIULGJEKKKKM-DTXUAOLNSA-N
XLogP24.20
TPSA46.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.27
LogP ≤ 524.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[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 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The IUPAC name of 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole (CID 139472646) is 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole.
What is the SMILES notation for 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The canonical SMILES for 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[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(O/C(F)=C(\F)I)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21.
What is the InChIKey of 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The InChIKey is BPNIULGJEKKKKM-DTXUAOLNSA-N. The full InChI is InChI=1S/C82H56F5IN4O2/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)66-43-54(27-30-75(66)92)51-15-11-19-60(41-51)93-80(86)78(83)84)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)67-44-55(28-31-74(67)91)52-16-12-20-61(42-52)94-81(87)79(85)88/h5-34,37-48H,3-4,35-36H2,1-2H3/b81-79+.
What are the key properties of 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole has a molecular weight of 1351.27 g/mol, XLogP of 24.20, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[(Z)-1,2-difluoro-2-iodoethenoxy]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[3-[3-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]phenyl]indeno[2,1-b]carbazole is sourced from PubChem (CID 139472646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).