N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine

C48H39N — CID 156573590

IUPACN-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C48H39N/c1-2-10-33(11-3-1)34-18-20-38(21-19-34)49(47-29-35-12-4-5-13-40(35)41-14-6-7-16-43(41)47)39-22-23-46-44(30-39)42-15-8-9-17-45(42)48(46)36-25-31-24-32(27-36)28-37(48)26-31/h1-23,29-32,36-37H,24-28H2
InChIKeyLKTQNLOWVPFGNE-UHFFFAOYSA-N
MW629.85 g/mol
LogP12.85
Rot. Bonds4

About N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine

N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 156573590) has the molecular formula C48H39N and a molecular weight of 629.85 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
PubChem CID156573590
Molecular FormulaC48H39N
Molecular Weight629.85 g/mol
Exact Mass629.31
IUPAC NameN-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C48H39N/c1-2-10-33(11-3-1)34-18-20-38(21-19-34)49(47-29-35-12-4-5-13-40(35)41-14-6-7-16-43(41)47)39-22-23-46-44(30-39)42-15-8-9-17-45(42)48(46)36-25-31-24-32(27-36)28-37(48)26-31/h1-23,29-32,36-37H,24-28H2
InChIKeyLKTQNLOWVPFGNE-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-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-naphthalen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenanthren-9-amine
CID 156567366
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832
N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
CID 156573632
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393870
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-phenanthren-9-ylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 158875023
N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567778
N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393603
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567394
N-(2,4-diphenylphenyl)-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567475
N-(9,9-diphenylfluoren-3-yl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155304646

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The IUPAC name of N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (CID 156573590) is N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.
What is the SMILES notation for N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The canonical SMILES for N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The InChIKey is LKTQNLOWVPFGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N/c1-2-10-33(11-3-1)34-18-20-38(21-19-34)49(47-29-35-12-4-5-13-40(35)41-14-6-7-16-43(41)47)39-22-23-46-44(30-39)42-15-8-9-17-45(42)48(46)36-25-31-24-32(27-36)28-37(48)26-31/h1-23,29-32,36-37H,24-28H2.
What are the key properties of N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-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-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine is sourced from PubChem (CID 156573590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).