N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine

C48H39N — CID 155393603

IUPACN-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C48H39N/c1-2-8-33(9-3-1)34-16-18-39(19-17-34)49(40-20-22-43-36(29-40)15-14-35-10-4-5-11-42(35)43)41-21-23-45-44-12-6-7-13-46(44)48(47(45)30-41)37-25-31-24-32(27-37)28-38(48)26-31/h1-23,29-32,37-38H,24-28H2
InChIKeyKFYLJFAAYRHERC-UHFFFAOYSA-N
MW629.85 g/mol
LogP12.85
Rot. Bonds4

About N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine

N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 155393603) has the molecular formula C48H39N and a molecular weight of 629.85 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
PubChem CID155393603
Molecular FormulaC48H39N
Molecular Weight629.85 g/mol
Exact Mass629.31
IUPAC NameN-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C48H39N/c1-2-8-33(9-3-1)34-16-18-39(19-17-34)49(40-20-22-43-36(29-40)15-14-35-10-4-5-11-42(35)43)41-21-23-45-44-12-6-7-13-46(44)48(47(45)30-41)37-25-31-24-32(27-37)28-38(48)26-31/h1-23,29-32,37-38H,24-28H2
InChIKeyKFYLJFAAYRHERC-UHFFFAOYSA-N
XLogP12.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399590
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393636
N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567778
N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156568027
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216654
N-(9,9-dimethylfluoren-3-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(3-naphthalen-1-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-phenanthren-2-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 157226955
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393870
N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393699
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)aniline
CID 155399537
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393695
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393837

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The IUPAC name of N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine (CID 155393603) is N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The canonical SMILES for N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3ccc4c(ccc5ccccc54)c3)cc2)cc1.
What is the InChIKey of N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The InChIKey is KFYLJFAAYRHERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N/c1-2-8-33(9-3-1)34-16-18-39(19-17-34)49(40-20-22-43-36(29-40)15-14-35-10-4-5-11-42(35)43)41-21-23-45-44-12-6-7-13-46(44)48(47(45)30-41)37-25-31-24-32(27-37)28-38(48)26-31/h1-23,29-32,37-38H,24-28H2.
What are the key properties of N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 629.85 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 155393603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).