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

C57H47N — CID 156567394

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C57H47N/c1-56(2)52-17-9-7-15-47(52)49-25-23-43(34-55(49)56)58(41-21-19-37(20-22-41)50-32-38-11-3-4-12-44(38)45-13-5-6-14-46(45)50)42-24-26-54-51(33-42)48-16-8-10-18-53(48)57(54)39-28-35-27-36(30-39)31-40(57)29-35/h3-26,32-36,39-40H,27-31H2,1-2H3
InChIKeyXTVKPAZDZVMQLJ-UHFFFAOYSA-N
MW746.01 g/mol
LogP15.16
Rot. Bonds4

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

N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 156567394) has the molecular formula C57H47N and a molecular weight of 746.01 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
PubChem CID156567394
Molecular FormulaC57H47N
Molecular Weight746.01 g/mol
Exact Mass745.37
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C57H47N/c1-56(2)52-17-9-7-15-47(52)49-25-23-43(34-55(49)56)58(41-21-19-37(20-22-41)50-32-38-11-3-4-12-44(38)45-13-5-6-14-46(45)50)42-24-26-54-51(33-42)48-16-8-10-18-53(48)57(54)39-28-35-27-36(30-39)31-40(57)29-35/h3-26,32-36,39-40H,27-31H2,1-2H3
InChIKeyXTVKPAZDZVMQLJ-UHFFFAOYSA-N
XLogP15.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.01
LogP ≤ 515.16
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-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170217331
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
CID 156568019
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-(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-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393870
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]fluoren-2-amine
CID 166956448
N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
CID 163885225
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-(9,9-dimethylfluoren-2-yl)-6'-phenyl-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 171736050
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393837
N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573590
N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567514

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (CID 156567394) is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
The InChIKey is XTVKPAZDZVMQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N/c1-56(2)52-17-9-7-15-47(52)49-25-23-43(34-55(49)56)58(41-21-19-37(20-22-41)50-32-38-11-3-4-12-44(38)45-13-5-6-14-46(45)50)42-24-26-54-51(33-42)48-16-8-10-18-53(48)57(54)39-28-35-27-36(30-39)31-40(57)29-35/h3-26,32-36,39-40H,27-31H2,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine has a molecular weight of 746.01 g/mol, XLogP of 15.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine is sourced from PubChem (CID 156567394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).