N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine

C78H75N — CID 177067356

IUPACN-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine
SMILESCC(C)(C)c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccc5c(c4)C4(c6ccccc6-5)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)cc32)cc1
InChIInChI=1S/C78H75N/c1-73(2,3)52-23-25-55(26-24-52)77(54-17-11-10-12-18-54)67-21-15-13-19-61(67)63-35-33-59(44-71(63)77)79(58-31-27-53(28-32-58)76-46-49-39-50(47-76)41-51(40-49)48-76)60-34-36-64-62-20-14-16-22-68(62)78(72(64)45-60)69-37-29-56(74(4,5)6)42-65(69)66-43-57(75(7,8)9)30-38-70(66)78/h10-38,42-45,49-51H,39-41,46-48H2,1-9H3
InChIKeyRCKZNLFXRQHLRJ-UHFFFAOYSA-N
MW1026.46 g/mol
LogP20.22
Rot. Bonds6

About N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine

N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 177067356) has the molecular formula C78H75N and a molecular weight of 1026.46 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine
PubChem CID177067356
Molecular FormulaC78H75N
Molecular Weight1026.46 g/mol
Exact Mass1025.59
IUPAC NameN-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine
SMILESCC(C)(C)c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccc5c(c4)C4(c6ccccc6-5)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)cc32)cc1
InChIInChI=1S/C78H75N/c1-73(2,3)52-23-25-55(26-24-52)77(54-17-11-10-12-18-54)67-21-15-13-19-61(67)63-35-33-59(44-71(63)77)79(58-31-27-53(28-32-58)76-46-49-39-50(47-76)41-51(40-49)48-76)60-34-36-64-62-20-14-16-22-68(62)78(72(64)45-60)69-37-29-56(74(4,5)6)42-65(69)66-43-57(75(7,8)9)30-38-70(66)78/h10-38,42-45,49-51H,39-41,46-48H2,1-9H3
InChIKeyRCKZNLFXRQHLRJ-UHFFFAOYSA-N
XLogP20.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.46
LogP ≤ 520.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-(1-adamantyl)phenyl]-9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067274
6-tert-butyl-9,9-bis(4-tert-butylphenyl)-N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)fluoren-2-amine
CID 176622694
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
9,9-bis(4-tert-butylphenyl)-N-[9-(3,5-dimethylphenyl)-9-phenylfluoren-2-yl]-N-phenylfluoren-2-amine
CID 177067384
N-[9,9-bis(4-tert-butylphenyl)fluoren-3-yl]-9-methyl-N-(9-methyl-9-phenylfluoren-2-yl)-9-phenylfluoren-2-amine
CID 171453091
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-(4-fluorophenyl)fluoren-2-yl]-N,9-diphenylfluoren-2-amine
CID 177067286
N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-2',7'-diethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 177067096
9-(3-tert-butylphenyl)-N-[9-(3-tert-butylphenyl)-9-phenylfluoren-2-yl]-N,9-diphenylfluoren-2-amine
CID 177067246
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2-tert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177067157
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2,7,7'-tritert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177066973
N-[2-[4-(1-adamantyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-3-yl)-9,9'-spirobi[fluorene]-2-amine
CID 156556632
2',7'-ditert-butyl-N,N-bis(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174284062

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine (CID 177067356) is N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine is CC(C)(C)c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccc5c(c4)C4(c6ccccc6-5)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)cc32)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine?
The InChIKey is RCKZNLFXRQHLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H75N/c1-73(2,3)52-23-25-55(26-24-52)77(54-17-11-10-12-18-54)67-21-15-13-19-61(67)63-35-33-59(44-71(63)77)79(58-31-27-53(28-32-58)76-46-49-39-50(47-76)41-51(40-49)48-76)60-34-36-64-62-20-14-16-22-68(62)78(72(64)45-60)69-37-29-56(74(4,5)6)42-65(69)66-43-57(75(7,8)9)30-38-70(66)78/h10-38,42-45,49-51H,39-41,46-48H2,1-9H3.
What are the key properties of N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine?
N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 1026.46 g/mol, XLogP of 20.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-3,6-ditert-butyl-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 177067356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).