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

C76H108N2 — CID 143635442

IUPAC7-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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(CC)C(CC)CC)cc3)ccc2-c2ccc(N(c3ccc(C(C)(C)CC)cc3)C3C4C=CC(C(C)CC)CC43)cc21
InChIInChI=1S/C76H108N2/c1-14-22-24-26-28-30-50-76(51-31-29-27-25-23-15-2)71-53-65(77(62-39-32-57(33-40-62)55(9)16-3)63-43-37-61(38-44-63)75(13,21-8)59(18-5)19-6)45-48-67(71)68-49-46-66(54-72(68)76)78(64-41-35-60(36-42-64)74(11,12)20-7)73-69-47-34-58(52-70(69)73)56(10)17-4/h32-49,53-56,58-59,69-70,73H,14-31,50-52H2,1-13H3
InChIKeySFDHCIMUCFQFHC-UHFFFAOYSA-N
MW1049.71 g/mol
LogP23.60
Rot. Bonds31

About 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

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 (PubChem CID 143635442) has the molecular formula C76H108N2 and a molecular weight of 1049.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID143635442
Molecular FormulaC76H108N2
Molecular Weight1049.71 g/mol
Exact Mass1048.85
IUPAC Name7-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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(CC)C(CC)CC)cc3)ccc2-c2ccc(N(c3ccc(C(C)(C)CC)cc3)C3C4C=CC(C(C)CC)CC43)cc21
InChIInChI=1S/C76H108N2/c1-14-22-24-26-28-30-50-76(51-31-29-27-25-23-15-2)71-53-65(77(62-39-32-57(33-40-62)55(9)16-3)63-43-37-61(38-44-63)75(13,21-8)59(18-5)19-6)45-48-67(71)68-49-46-66(54-72(68)76)78(64-41-35-60(36-42-64)74(11,12)20-7)73-69-47-34-58(52-70(69)73)56(10)17-4/h32-49,53-56,58-59,69-70,73H,14-31,50-52H2,1-13H3
InChIKeySFDHCIMUCFQFHC-UHFFFAOYSA-N
XLogP23.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.71
LogP ≤ 523.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 143498644
2-methyl-7-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 148971086
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene
CID 159894360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C(C)CC)cc3)c3ccc(C(C)(CC)C(CC)CC)cc3)ccc2-c2ccc(N(c3ccc(C(C)(C)CC)cc3)C3C4C=CC(C(C)CC)CC43)cc21.
What is the InChIKey of 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?
The InChIKey is SFDHCIMUCFQFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H108N2/c1-14-22-24-26-28-30-50-76(51-31-29-27-25-23-15-2)71-53-65(77(62-39-32-57(33-40-62)55(9)16-3)63-43-37-61(38-44-63)75(13,21-8)59(18-5)19-6)45-48-67(71)68-49-46-66(54-72(68)76)78(64-41-35-60(36-42-64)74(11,12)20-7)73-69-47-34-58(52-70(69)73)56(10)17-4/h32-49,53-56,58-59,69-70,73H,14-31,50-52H2,1-13H3.
What are the key properties of 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?
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 has a molecular weight of 1049.71 g/mol, XLogP of 23.60, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143635442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).