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

C52H43N — CID 167413755

IUPACN-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline
SMILESc1ccc(-c2cccc(-c3cccc(Nc4ccccc4-c4ccc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC(C6)CC5C7)cc4)c3)c2)cc1
InChIInChI=1S/C52H43N/c1-2-10-36(11-3-1)39-12-8-13-40(31-39)41-14-9-15-45(32-41)53-51-19-7-5-16-46(51)38-22-20-37(21-23-38)42-24-25-50-48(33-42)47-17-4-6-18-49(47)52(50)43-27-34-26-35(29-43)30-44(52)28-34/h1-25,31-35,43-44,53H,26-30H2
InChIKeyAZDDTLWIEWJDHG-UHFFFAOYSA-N
MW681.92 g/mol
LogP13.82
Rot. Bonds6

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

N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline (PubChem CID 167413755) has the molecular formula C52H43N and a molecular weight of 681.92 g/mol. Its IUPAC name is N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline.

Molecular Properties

Compound NameN-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline
PubChem CID167413755
Molecular FormulaC52H43N
Molecular Weight681.92 g/mol
Exact Mass681.34
IUPAC NameN-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline
SMILESc1ccc(-c2cccc(-c3cccc(Nc4ccccc4-c4ccc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC(C6)CC5C7)cc4)c3)c2)cc1
InChIInChI=1S/C52H43N/c1-2-10-36(11-3-1)39-12-8-13-40(31-39)41-14-9-15-45(32-41)53-51-19-7-5-16-46(51)38-22-20-37(21-23-38)42-24-25-50-48(33-42)47-17-4-6-18-49(47)52(50)43-27-34-26-35(29-43)30-44(52)28-34/h1-25,31-35,43-44,53H,26-30H2
InChIKeyAZDDTLWIEWJDHG-UHFFFAOYSA-N
XLogP13.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 513.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 155407255
N-[2-(2-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155409043
3'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];3'-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]spiro[adamantane-2,9'-fluorene]
CID 165001984
N-[4-(2-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 155407260
N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 135167428
3-phenyl-N,N-bis(4-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-3'-ylaniline
CID 156573524
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
N-[4-(2-phenylphenyl)phenyl]spiro[fluorene-9,2'-tricyclo[3.3.1.03,7]nonane]-1-amine
CID 155407627
N-[2-(2-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 155407242
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-9H-fluoren-9-amine
CID 163812608

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline?
The IUPAC name of N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline (CID 167413755) is N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline.
What is the SMILES notation for N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline?
The canonical SMILES for N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline is c1ccc(-c2cccc(-c3cccc(Nc4ccccc4-c4ccc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC(C6)CC5C7)cc4)c3)c2)cc1.
What is the InChIKey of N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline?
The InChIKey is AZDDTLWIEWJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N/c1-2-10-36(11-3-1)39-12-8-13-40(31-39)41-14-9-15-45(32-41)53-51-19-7-5-16-46(51)38-22-20-37(21-23-38)42-24-25-50-48(33-42)47-17-4-6-18-49(47)52(50)43-27-34-26-35(29-43)30-44(52)28-34/h1-25,31-35,43-44,53H,26-30H2.
What are the key properties of N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline?
N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline has a molecular weight of 681.92 g/mol, XLogP of 13.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-phenylphenyl)phenyl]-2-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)aniline is sourced from PubChem (CID 167413755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).