2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole

C84H63F5N4O — CID 139472647

IUPAC2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole
SMILESCCCC1(CCC)c2cc(-c3cccc(N4c5ccc(-c6cccc(OC(F)=C(F)F)c6)cc5C5=CC=CCC54)c3)ccc2-c2cc3c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8cccc(C/C(F)=C(/C)F)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21
InChIInChI=1S/C84H63F5N4O/c1-4-36-84(37-5-2)73-48-60(55-17-12-20-63(43-55)93-77-25-9-7-23-67(77)70-46-59(29-32-79(70)93)56-18-13-21-64(44-56)94-83(89)82(87)88)26-30-65(73)68-49-72-71-47-58(28-33-80(71)91(81(72)50-74(68)84)61-34-38-90-39-35-61)54-16-11-19-62(42-54)92-76-24-8-6-22-66(76)69-45-57(27-31-78(69)92)53-15-10-14-52(40-53)41-75(86)51(3)85/h6-24,26-35,38-40,42-50,77H,4-5,25,36-37,41H2,1-3H3/b75-51+
InChIKeyLFOHRCVTYZCRPF-WEROIMOZSA-N
MW1239.44 g/mol
LogP23.80
Rot. Bonds15

About 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole

2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole (PubChem CID 139472647) has the molecular formula C84H63F5N4O and a molecular weight of 1239.44 g/mol. Its IUPAC name is 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole
PubChem CID139472647
Molecular FormulaC84H63F5N4O
Molecular Weight1239.44 g/mol
Exact Mass1238.49
IUPAC Name2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole
SMILESCCCC1(CCC)c2cc(-c3cccc(N4c5ccc(-c6cccc(OC(F)=C(F)F)c6)cc5C5=CC=CCC54)c3)ccc2-c2cc3c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8cccc(C/C(F)=C(/C)F)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21
InChIInChI=1S/C84H63F5N4O/c1-4-36-84(37-5-2)73-48-60(55-17-12-20-63(43-55)93-77-25-9-7-23-67(77)70-46-59(29-32-79(70)93)56-18-13-21-64(44-56)94-83(89)82(87)88)26-30-65(73)68-49-72-71-47-58(28-33-80(71)91(81(72)50-74(68)84)61-34-38-90-39-35-61)54-16-11-19-62(42-54)92-76-24-8-6-22-66(76)69-45-57(27-31-78(69)92)53-15-10-14-52(40-53)41-75(86)51(3)85/h6-24,26-35,38-40,42-50,77H,4-5,25,36-37,41H2,1-3H3/b75-51+
InChIKeyLFOHRCVTYZCRPF-WEROIMOZSA-N
XLogP23.80
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.44
LogP ≤ 523.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-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-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The IUPAC name of 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole (CID 139472647) is 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole.
What is the SMILES notation for 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The canonical SMILES for 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole is CCCC1(CCC)c2cc(-c3cccc(N4c5ccc(-c6cccc(OC(F)=C(F)F)c6)cc5C5=CC=CCC54)c3)ccc2-c2cc3c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8cccc(C/C(F)=C(/C)F)c8)ccc76)c5)ccc4n(-c4ccncc4)c3cc21.
What is the InChIKey of 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
The InChIKey is LFOHRCVTYZCRPF-WEROIMOZSA-N. The full InChI is InChI=1S/C84H63F5N4O/c1-4-36-84(37-5-2)73-48-60(55-17-12-20-63(43-55)93-77-25-9-7-23-67(77)70-46-59(29-32-79(70)93)56-18-13-21-64(44-56)94-83(89)82(87)88)26-30-65(73)68-49-72-71-47-58(28-33-80(71)91(81(72)50-74(68)84)61-34-38-90-39-35-61)54-16-11-19-62(42-54)92-76-24-8-6-22-66(76)69-45-57(27-31-78(69)92)53-15-10-14-52(40-53)41-75(86)51(3)85/h6-24,26-35,38-40,42-50,77H,4-5,25,36-37,41H2,1-3H3/b75-51+.
What are the key properties of 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole?
2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole has a molecular weight of 1239.44 g/mol, XLogP of 23.80, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[(E)-2,3-difluorobut-2-enyl]phenyl]carbazol-9-yl]phenyl]-7,7-dipropyl-5-pyridin-4-yl-9-[3-[6-[3-(1,2,2-trifluoroethenoxy)phenyl]-1,9a-dihydrocarbazol-9-yl]phenyl]indeno[2,1-b]carbazole is sourced from PubChem (CID 139472647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).