2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine

C94H102N2 — CID 143872227

IUPAC2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(-c4ccc5c(c4)CC5)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6ccc7c(c6)CC7)cc5)C(C)(CC)CC)ccc3-4)ccc2-c2ccc(C(C)(CC)CC)cc21
InChIInChI=1S/C94H102N2/c1-9-15-17-19-21-27-57-93(58-28-22-20-18-16-10-2)87-61-73(91(7,11-3)12-4)45-53-81(87)82-54-50-76(62-88(82)93)95(74-46-41-67(42-47-74)71-39-35-65-33-37-69(65)59-71)77-51-55-83-84-56-52-78(64-90(84)94(89(83)63-77)85-31-25-23-29-79(85)80-30-24-26-32-86(80)94)96(92(8,13-5)14-6)75-48-43-68(44-49-75)72-40-36-66-34-38-70(66)60-72/h23-26,29-32,35-36,39-56,59-64H,9-22,27-28,33-34,37-38,57-58H2,1-8H3
InChIKeyAQCSOJAAKAYXFS-UHFFFAOYSA-N
MW1259.86 g/mol
LogP26.59
Rot. Bonds27

About 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine

2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine (PubChem CID 143872227) has the molecular formula C94H102N2 and a molecular weight of 1259.86 g/mol. Its IUPAC name is 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine.

Molecular Properties

Compound Name2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine
PubChem CID143872227
Molecular FormulaC94H102N2
Molecular Weight1259.86 g/mol
Exact Mass1258.80
IUPAC Name2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(-c4ccc5c(c4)CC5)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6ccc7c(c6)CC7)cc5)C(C)(CC)CC)ccc3-4)ccc2-c2ccc(C(C)(CC)CC)cc21
InChIInChI=1S/C94H102N2/c1-9-15-17-19-21-27-57-93(58-28-22-20-18-16-10-2)87-61-73(91(7,11-3)12-4)45-53-81(87)82-54-50-76(62-88(82)93)95(74-46-41-67(42-47-74)71-39-35-65-33-37-69(65)59-71)77-51-55-83-84-56-52-78(64-90(84)94(89(83)63-77)85-31-25-23-29-79(85)80-30-24-26-32-86(80)94)96(92(8,13-5)14-6)75-48-43-68(44-49-75)72-40-36-66-34-38-70(66)60-72/h23-26,29-32,35-36,39-56,59-64H,9-22,27-28,33-34,37-38,57-58H2,1-8H3
InChIKeyAQCSOJAAKAYXFS-UHFFFAOYSA-N
XLogP26.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.86
LogP ≤ 526.59
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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine with MolForge

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Related Compounds

N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine
CID 71010232
4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline
CID 89206030
N-[4-[10-[4-(N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]anilino)phenyl]anthracen-9-yl]phenyl]-9,9-dihexyl-N-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]fluoren-2-amine
CID 89393937
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
CID 71009487
1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 170152963
N-[4-[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-[4-[4-[N-(9,9-dihexylfluoren-2-yl)-4-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]ethyl]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine;1,4-bis(4-bromophenyl)benzene;3-[4-[1,1-bis[4-(4-bromophenyl)phenyl]ethyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-triene;bromobenzene;9,9-dihexylfluoren-2-amine;methane;N-phenylaniline
CID 159129051
N-[4-[4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)-N-[3-phenyl-4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 153294016
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404152
9,9-didodecyl-N-[4-(9H-fluoren-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 160836885
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine
CID 170152967

Frequently Asked Questions

What is the IUPAC name of 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine?
The IUPAC name of 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine (CID 143872227) is 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine.
What is the SMILES notation for 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine?
The canonical SMILES for 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(-c4ccc5c(c4)CC5)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6ccc7c(c6)CC7)cc5)C(C)(CC)CC)ccc3-4)ccc2-c2ccc(C(C)(CC)CC)cc21.
What is the InChIKey of 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine?
The InChIKey is AQCSOJAAKAYXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H102N2/c1-9-15-17-19-21-27-57-93(58-28-22-20-18-16-10-2)87-61-73(91(7,11-3)12-4)45-53-81(87)82-54-50-76(62-88(82)93)95(74-46-41-67(42-47-74)71-39-35-65-33-37-69(65)59-71)77-51-55-83-84-56-52-78(64-90(84)94(89(83)63-77)85-31-25-23-29-79(85)80-30-24-26-32-86(80)94)96(92(8,13-5)14-6)75-48-43-68(44-49-75)72-40-36-66-34-38-70(66)60-72/h23-26,29-32,35-36,39-56,59-64H,9-22,27-28,33-34,37-38,57-58H2,1-8H3.
What are the key properties of 2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine?
2-N',7-N'-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine has a molecular weight of 1259.86 g/mol, XLogP of 26.59, 27 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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N'-(3-methylpentan-3-yl)-7-N'-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]-9,9'-spirobi[fluorene]-2',7'-diamine is sourced from PubChem (CID 143872227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).