2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine

C76H106N2 — CID 143635456

IUPAC2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(C)CCC)cc3)ccc2-c2ccc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(CC)C(CC)CC)cc3)cc21
InChIInChI=1S/C76H106N2/c1-14-22-24-26-28-30-53-76(54-31-29-27-25-23-15-2)72-55-68(77(64-40-32-59(33-41-64)57(9)17-4)66-44-36-62(37-45-66)74(11,12)52-16-3)48-50-70(72)71-51-49-69(56-73(71)76)78(65-42-34-60(35-43-65)58(10)18-5)67-46-38-63(39-47-67)75(13,21-8)61(19-6)20-7/h32-51,55-58,61H,14-31,52-54H2,1-13H3
InChIKeyIVCOPMUVEDBXDP-UHFFFAOYSA-N
MW1047.70 g/mol
LogP24.60
Rot. Bonds32

About 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine

2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine (PubChem CID 143635456) has the molecular formula C76H106N2 and a molecular weight of 1047.70 g/mol. Its IUPAC name is 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine
PubChem CID143635456
Molecular FormulaC76H106N2
Molecular Weight1047.70 g/mol
Exact Mass1046.84
IUPAC Name2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(C)CCC)cc3)ccc2-c2ccc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(CC)C(CC)CC)cc3)cc21
InChIInChI=1S/C76H106N2/c1-14-22-24-26-28-30-53-76(54-31-29-27-25-23-15-2)72-55-68(77(64-40-32-59(33-41-64)57(9)17-4)66-44-36-62(37-45-66)74(11,12)52-16-3)48-50-70(72)71-51-49-69(56-73(71)76)78(65-42-34-60(35-43-65)58(10)18-5)67-46-38-63(39-47-67)75(13,21-8)61(19-6)20-7/h32-51,55-58,61H,14-31,52-54H2,1-13H3
InChIKeyIVCOPMUVEDBXDP-UHFFFAOYSA-N
XLogP24.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.70
LogP ≤ 524.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine with MolForge

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Related Compounds

2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(3,4-diethylheptan-4-yl)phenyl]-7-N-[4-(3-methylpentan-3-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine
CID 89344519
7-N-(4-butan-2-yl-7-bicyclo[4.1.0]hept-2-enyl)-2-N-(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylbutan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine
CID 143635442
7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
CID 126629992
N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-N-(4-methylphenyl)-9,9-dioctylfluoren-2-amine;2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-2-N,7-N,7-N-tris(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 158073816
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
7-N-[4-(7-butan-2-yl-9,9-dimethylfluoren-2-yl)phenyl]-2-N-[4-(9,9-dioctylfluoren-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 129302630
2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630030
7-N-[4-[7-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-phenylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630042
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene
CID 159894360
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene
CID 59816926
N-[4-[9,9-dihexyl-7-[4-(N-methyl-4-propan-2-ylanilino)phenyl]fluoren-2-yl]phenyl]-9,9-dihexyl-7-methyl-N-(4-propan-2-ylphenyl)fluoren-2-amine
CID 58251074

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine (CID 143635456) is 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(C)CCC)cc3)ccc2-c2ccc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(CC)C(CC)CC)cc3)cc21.
What is the InChIKey of 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine?
The InChIKey is IVCOPMUVEDBXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H106N2/c1-14-22-24-26-28-30-53-76(54-31-29-27-25-23-15-2)72-55-68(77(64-40-32-59(33-41-64)57(9)17-4)66-44-36-62(37-45-66)74(11,12)52-16-3)48-50-70(72)71-51-49-69(56-73(71)76)78(65-42-34-60(35-43-65)58(10)18-5)67-46-38-63(39-47-67)75(13,21-8)61(19-6)20-7/h32-51,55-58,61H,14-31,52-54H2,1-13H3.
What are the key properties of 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine?
2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine has a molecular weight of 1047.70 g/mol, XLogP of 24.60, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine is sourced from PubChem (CID 143635456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).