2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine

C76H71N — CID 167413683

IUPAC2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3cccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c31)c1cc(C(C)(C)C)ccc1C2(C)C
InChIInChI=1S/C76H71N/c1-72(2,3)53-31-37-65-68(44-53)76(69-45-54(73(4,5)6)32-38-66(69)74(65,7)8)64-23-15-13-20-60(64)62-21-16-24-70(71(62)76)77(57-33-29-52(30-34-57)51-27-25-50(26-28-51)49-17-10-9-11-18-49)58-35-36-61-59-19-12-14-22-63(59)75(67(61)46-58)55-40-47-39-48(42-55)43-56(75)41-47/h9-38,44-48,55-56H,39-43H2,1-8H3
InChIKeyNGXFWILWXQFFKO-UHFFFAOYSA-N
MW998.41 g/mol
LogP19.81
Rot. Bonds5

About 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine

2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine (PubChem CID 167413683) has the molecular formula C76H71N and a molecular weight of 998.41 g/mol. Its IUPAC name is 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine.

Molecular Properties

Compound Name2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine
PubChem CID167413683
Molecular FormulaC76H71N
Molecular Weight998.41 g/mol
Exact Mass997.56
IUPAC Name2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3cccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c31)c1cc(C(C)(C)C)ccc1C2(C)C
InChIInChI=1S/C76H71N/c1-72(2,3)53-31-37-65-68(44-53)76(69-45-54(73(4,5)6)32-38-66(69)74(65,7)8)64-23-15-13-20-60(64)62-21-16-24-70(71(62)76)77(57-33-29-52(30-34-57)51-27-25-50(26-28-51)49-17-10-9-11-18-49)58-35-36-61-59-19-12-14-22-63(59)75(67(61)46-58)55-40-47-39-48(42-55)43-56(75)41-47/h9-38,44-48,55-56H,39-43H2,1-8H3
InChIKeyNGXFWILWXQFFKO-UHFFFAOYSA-N
XLogP19.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.41
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine with MolForge

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Related Compounds

7'-tert-butyl-N,1'-diphenyl-N-spiro[adamantane-2,9'-fluorene]-4'-yl-9,9'-spirobi[fluorene]-2-amine
CID 155407257
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 167413771
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393837
9,9-dimethyl-N-(2-phenylphenyl)-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]fluoren-2-amine
CID 155399652
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)fluoren-2-amine
CID 155393680
N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 167413747
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567349
6-phenyl-N-(4-phenylphenyl)-N-(2-spiro[adamantane-2,9'-fluorene]-1'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168734200
6',13'-ditert-butyl-N-[2-(3-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-2-amine
CID 167413746
9,9-dimethyl-N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-2-amine
CID 156567598
2',7'-ditert-butyl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-1-amine
CID 142508986
CID 159077369
CID 159077369

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine?
The IUPAC name of 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine (CID 167413683) is 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine.
What is the SMILES notation for 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine?
The canonical SMILES for 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3cccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c31)c1cc(C(C)(C)C)ccc1C2(C)C.
What is the InChIKey of 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine?
The InChIKey is NGXFWILWXQFFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H71N/c1-72(2,3)53-31-37-65-68(44-53)76(69-45-54(73(4,5)6)32-38-66(69)74(65,7)8)64-23-15-13-20-60(64)62-21-16-24-70(71(62)76)77(57-33-29-52(30-34-57)51-27-25-50(26-28-51)49-17-10-9-11-18-49)58-35-36-61-59-19-12-14-22-63(59)75(67(61)46-58)55-40-47-39-48(42-55)43-56(75)41-47/h9-38,44-48,55-56H,39-43H2,1-8H3.
What are the key properties of 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine?
2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine has a molecular weight of 998.41 g/mol, XLogP of 19.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine is sourced from PubChem (CID 167413683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).