N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine

C63H51N — CID 170216654

IUPACN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21
InChIInChI=1S/C63H51N/c1-62(2)58-19-7-5-16-55(58)57-18-10-17-53(61(57)62)44-12-9-13-49(37-44)64(48-26-23-41(24-27-48)43-25-29-52-45(36-43)22-21-42-11-3-4-14-51(42)52)50-28-30-56-54-15-6-8-20-59(54)63(60(56)38-50)46-32-39-31-40(34-46)35-47(63)33-39/h3-30,36-40,46-47H,31-35H2,1-2H3
InChIKeyVADNQUWUPPLPIV-UHFFFAOYSA-N
MW822.11 g/mol
LogP16.83
Rot. Bonds5

About N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine

N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 170216654) has the molecular formula C63H51N and a molecular weight of 822.11 g/mol. Its IUPAC name is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
PubChem CID170216654
Molecular FormulaC63H51N
Molecular Weight822.11 g/mol
Exact Mass821.40
IUPAC NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21
InChIInChI=1S/C63H51N/c1-62(2)58-19-7-5-16-55(58)57-18-10-17-53(61(57)62)44-12-9-13-49(37-44)64(48-26-23-41(24-27-48)43-25-29-52-45(36-43)22-21-42-11-3-4-14-51(42)52)50-28-30-56-54-15-6-8-20-59(54)63(60(56)38-50)46-32-39-31-40(34-46)35-47(63)33-39/h3-30,36-40,46-47H,31-35H2,1-2H3
InChIKeyVADNQUWUPPLPIV-UHFFFAOYSA-N
XLogP16.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.11
LogP ≤ 516.83
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-(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-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216649
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216623
N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393603
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-phenyl-4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216650
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 170217241
N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399590
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
9,9-dimethyl-N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-2-amine
CID 156567598
N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567778
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine (CID 170216654) is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine.
What is the SMILES notation for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The canonical SMILES for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21.
What is the InChIKey of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The InChIKey is VADNQUWUPPLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51N/c1-62(2)58-19-7-5-16-55(58)57-18-10-17-53(61(57)62)44-12-9-13-49(37-44)64(48-26-23-41(24-27-48)43-25-29-52-45(36-43)22-21-42-11-3-4-14-51(42)52)50-28-30-56-54-15-6-8-20-59(54)63(60(56)38-50)46-32-39-31-40(34-46)35-47(63)33-39/h3-30,36-40,46-47H,31-35H2,1-2H3.
What are the key properties of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 822.11 g/mol, XLogP of 16.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170216654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).