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

C79H72N2O — CID 176587432

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc5c(c4)C4(c6ccccc6-5)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)cc32)cc1
InChIInChI=1S/C79H72N2O/c1-74(2,3)50-27-31-52(32-28-50)78(53-33-29-51(30-34-53)75(4,5)6)65-21-15-13-19-59(65)61-41-39-57(47-69(61)78)81(56-37-25-49(26-38-56)73-80-71-23-17-18-24-72(71)82-73)58-40-42-62-60-20-14-16-22-66(60)79(70(62)48-58)67-43-35-54(76(7,8)9)45-63(67)64-46-55(77(10,11)12)36-44-68(64)79/h13-48H,1-12H3
InChIKeyPXCQFFJABJZTDJ-UHFFFAOYSA-N
MW1065.46 g/mol
LogP20.86
Rot. Bonds6

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

N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 176587432) has the molecular formula C79H72N2O and a molecular weight of 1065.46 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine
PubChem CID176587432
Molecular FormulaC79H72N2O
Molecular Weight1065.46 g/mol
Exact Mass1064.56
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc5c(c4)C4(c6ccccc6-5)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)cc32)cc1
InChIInChI=1S/C79H72N2O/c1-74(2,3)50-27-31-52(32-28-50)78(53-33-29-51(30-34-53)75(4,5)6)65-21-15-13-19-59(65)61-41-39-57(47-69(61)78)81(56-37-25-49(26-38-56)73-80-71-23-17-18-24-72(71)82-73)58-40-42-62-60-20-14-16-22-66(60)79(70(62)48-58)67-43-35-54(76(7,8)9)45-63(67)64-46-55(77(10,11)12)36-44-68(64)79/h13-48H,1-12H3
InChIKeyPXCQFFJABJZTDJ-UHFFFAOYSA-N
XLogP20.86
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.46
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine with MolForge

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Related Compounds

2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 155473478
N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazol-5-amine
CID 168731622
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
N,N-bis(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731448
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
N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,3-benzoxazol-6-amine
CID 168731607
9,9-dimethyl-N-[4-[9-(2-phenyl-1,3-benzoxazol-6-yl)fluoren-9-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 146581624
6-tert-butyl-9,9-bis(4-tert-butylphenyl)-N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)fluoren-2-amine
CID 176622694
9,9-dimethyl-N-phenyl-N-[4-[4-[9-(2-phenyl-1,3-benzoxazol-6-yl)fluoren-9-yl]phenyl]phenyl]fluoren-2-amine
CID 146581867
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-6-amine
CID 168731450
9,9-bis(4-tert-butylphenyl)-N-[9-(3,5-dimethylphenyl)-9-phenylfluoren-2-yl]-N-phenylfluoren-2-amine
CID 177067384

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine (CID 176587432) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(N(c4ccc(-c5nc6ccccc6o5)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-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine?
The InChIKey is PXCQFFJABJZTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H72N2O/c1-74(2,3)50-27-31-52(32-28-50)78(53-33-29-51(30-34-53)75(4,5)6)65-21-15-13-19-59(65)61-41-39-57(47-69(61)78)81(56-37-25-49(26-38-56)73-80-71-23-17-18-24-72(71)82-73)58-40-42-62-60-20-14-16-22-66(60)79(70(62)48-58)67-43-35-54(76(7,8)9)45-63(67)64-46-55(77(10,11)12)36-44-68(64)79/h13-48H,1-12H3.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 1065.46 g/mol, XLogP of 20.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-3,6-ditert-butyl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 176587432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).