N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline

C58H47N — CID 157230835

IUPACN-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline
SMILES[2H]c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5cccc6c5-c5ccccc5C65C6CC7CC(C6)CC5C7)cc4)cc3)cc2)c1
InChIInChI=1S/C58H47N/c1-3-10-41(11-4-1)44-22-28-50(29-23-44)59(51-30-24-45(25-31-51)42-12-5-2-6-13-42)52-32-26-46(27-33-52)43-18-20-47(21-19-43)53-15-9-17-56-57(53)54-14-7-8-16-55(54)58(56)48-35-39-34-40(37-48)38-49(58)36-39/h1-33,39-40,48-49H,34-38H2/i3D
InChIKeyVSOHDXPOOBAZHQ-WFVSFCRTSA-N
MW759.03 g/mol
LogP15.55
Rot. Bonds7

About N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline

N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline (PubChem CID 157230835) has the molecular formula C58H47N and a molecular weight of 759.03 g/mol. Its IUPAC name is N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline
PubChem CID157230835
Molecular FormulaC58H47N
Molecular Weight759.03 g/mol
Exact Mass758.38
IUPAC NameN-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline
SMILES[2H]c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5cccc6c5-c5ccccc5C65C6CC7CC(C6)CC5C7)cc4)cc3)cc2)c1
InChIInChI=1S/C58H47N/c1-3-10-41(11-4-1)44-22-28-50(29-23-44)59(51-30-24-45(25-31-51)42-12-5-2-6-13-42)52-32-26-46(27-33-52)43-18-20-47(21-19-43)53-15-9-17-56-57(53)54-14-7-8-16-55(54)58(56)48-35-39-34-40(37-48)38-49(58)36-39/h1-33,39-40,48-49H,34-38H2/i3D
InChIKeyVSOHDXPOOBAZHQ-WFVSFCRTSA-N
XLogP15.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.03
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline
CID 158686920
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393636
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
5,5,8,8-tetramethyl-N-phenyl-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-6,7-dihydronaphthalen-1-amine
CID 176596011
N,5'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176594820
N-(4-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 170117277
3-phenyl-N,N-bis(4-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-3'-ylaniline
CID 156573524
N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-1'-ylphenyl)phenyl]aniline
CID 156567903
6',13'-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-2-amine
CID 167413777
4-(9,9-dimethylfluoren-3-yl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]aniline
CID 160993625
2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 156561456
N-(4-phenylphenyl)-N-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 176595500

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline?
The IUPAC name of N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline (CID 157230835) is N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline.
What is the SMILES notation for N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline?
The canonical SMILES for N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline is [2H]c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5cccc6c5-c5ccccc5C65C6CC7CC(C6)CC5C7)cc4)cc3)cc2)c1.
What is the InChIKey of N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline?
The InChIKey is VSOHDXPOOBAZHQ-WFVSFCRTSA-N. The full InChI is InChI=1S/C58H47N/c1-3-10-41(11-4-1)44-22-28-50(29-23-44)59(51-30-24-45(25-31-51)42-12-5-2-6-13-42)52-32-26-46(27-33-52)43-18-20-47(21-19-43)53-15-9-17-56-57(53)54-14-7-8-16-55(54)58(56)48-35-39-34-40(37-48)38-49(58)36-39/h1-33,39-40,48-49H,34-38H2/i3D.
What are the key properties of N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline?
N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline has a molecular weight of 759.03 g/mol, XLogP of 15.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline is sourced from PubChem (CID 157230835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).