2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C77H49F2N3O — CID 156598761

IUPAC2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccc(C=C9C(=O)c%10cc(F)c(F)cc%10C9=C(C#N)C#N)cc8)ccc8ccc5c6c87)cc4)cc3)c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C77H49F2N3O/c1-76(2)66-11-7-5-9-57(66)61-38-53(29-35-68(61)76)82(54-30-36-69-62(39-54)58-10-6-8-12-67(58)77(69,3)4)52-27-21-46(22-28-52)45-17-19-48(20-18-45)56-32-24-50-25-33-59-55(31-23-49-26-34-60(56)74(50)73(49)59)47-15-13-44(14-16-47)37-65-72(51(42-80)43-81)63-40-70(78)71(79)41-64(63)75(65)83/h5-41H,1-4H3
InChIKeyFZEODBNSLFHBCQ-UHFFFAOYSA-N
MW1070.25 g/mol
LogP20.03
Rot. Bonds7

About 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 156598761) has the molecular formula C77H49F2N3O and a molecular weight of 1070.25 g/mol. Its IUPAC name is 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID156598761
Molecular FormulaC77H49F2N3O
Molecular Weight1070.25 g/mol
Exact Mass1069.38
IUPAC Name2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccc(C=C9C(=O)c%10cc(F)c(F)cc%10C9=C(C#N)C#N)cc8)ccc8ccc5c6c87)cc4)cc3)c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C77H49F2N3O/c1-76(2)66-11-7-5-9-57(66)61-38-53(29-35-68(61)76)82(54-30-36-69-62(39-54)58-10-6-8-12-67(58)77(69,3)4)52-27-21-46(22-28-52)45-17-19-48(20-18-45)56-32-24-50-25-33-59-55(31-23-49-26-34-60(56)74(50)73(49)59)47-15-13-44(14-16-47)37-65-72(51(42-80)43-81)63-40-70(78)71(79)41-64(63)75(65)83/h5-41H,1-4H3
InChIKeyFZEODBNSLFHBCQ-UHFFFAOYSA-N
XLogP20.03
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.25
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 156598761) is 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccc(C=C9C(=O)c%10cc(F)c(F)cc%10C9=C(C#N)C#N)cc8)ccc8ccc5c6c87)cc4)cc3)c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21.
What is the InChIKey of 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is FZEODBNSLFHBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H49F2N3O/c1-76(2)66-11-7-5-9-57(66)61-38-53(29-35-68(61)76)82(54-30-36-69-62(39-54)58-10-6-8-12-67(58)77(69,3)4)52-27-21-46(22-28-52)45-17-19-48(20-18-45)56-32-24-50-25-33-59-55(31-23-49-26-34-60(56)74(50)73(49)59)47-15-13-44(14-16-47)37-65-72(51(42-80)43-81)63-40-70(78)71(79)41-64(63)75(65)83/h5-41H,1-4H3.
What are the key properties of 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1070.25 g/mol, XLogP of 20.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[6-[4-[4-[bis(9,9-dimethylfluoren-3-yl)amino]phenyl]phenyl]pyren-1-yl]phenyl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 156598761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).