N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline

C64H45N — CID 167177462

IUPACN-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc21
InChIInChI=1S/C64H45N/c1-63(2)59-26-14-15-27-60(59)64(57-24-12-10-22-54(57)55-23-11-13-25-58(55)64)61-39-33-45(41-62(61)63)43-30-36-48(37-31-43)65(46-16-4-3-5-17-46)47-34-28-42(29-35-47)44-32-38-53-51-20-7-6-18-49(51)50-19-8-9-21-52(50)56(53)40-44/h3-41H,1-2H3
InChIKeyXNXIOKNFOLNCKE-UHFFFAOYSA-N
MW828.07 g/mol
LogP16.95
Rot. Bonds5

About N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline

N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline (PubChem CID 167177462) has the molecular formula C64H45N and a molecular weight of 828.07 g/mol. Its IUPAC name is N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline.

Molecular Properties

Compound NameN-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline
PubChem CID167177462
Molecular FormulaC64H45N
Molecular Weight828.07 g/mol
Exact Mass827.36
IUPAC NameN-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc21
InChIInChI=1S/C64H45N/c1-63(2)59-26-14-15-27-60(59)64(57-24-12-10-22-54(57)55-23-11-13-25-58(55)64)61-39-33-45(41-62(61)63)43-30-36-48(37-31-43)65(46-16-4-3-5-17-46)47-34-28-42(29-35-47)44-32-38-53-51-20-7-6-18-49(51)50-19-8-9-21-52(50)56(53)40-44/h3-41H,1-2H3
InChIKeyXNXIOKNFOLNCKE-UHFFFAOYSA-N
XLogP16.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.07
LogP ≤ 516.95
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

3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 167176335
N-phenyl-N-(4-triphenylen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134567998
N-phenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 134568039
4-[3-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N,N-diphenylaniline
CID 146247412
N-(4-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-fluorene]-2-amine
CID 167177585
9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-3'-amine
CID 142480942
N-[4-(4-phenylphenyl)phenyl]-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 130308912
CID 167176882
CID 167176882
N-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 122493599
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
N-[6-[7-(N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)anilino)triphenylen-2-yl]triphenylen-2-yl]-9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-1'-amine
CID 167177372
N-(9,9-dimethyl-3-triphenylen-2-ylfluoren-2-yl)-N-phenyl-9,9'-spirobi[fluorene]-3-amine
CID 178165806

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline?
The IUPAC name of N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline (CID 167177462) is N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline.
What is the SMILES notation for N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline?
The canonical SMILES for N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc21.
What is the InChIKey of N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline?
The InChIKey is XNXIOKNFOLNCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N/c1-63(2)59-26-14-15-27-60(59)64(57-24-12-10-22-54(57)55-23-11-13-25-58(55)64)61-39-33-45(41-62(61)63)43-30-36-48(37-31-43)65(46-16-4-3-5-17-46)47-34-28-42(29-35-47)44-32-38-53-51-20-7-6-18-49(51)50-19-8-9-21-52(50)56(53)40-44/h3-41H,1-2H3.
What are the key properties of N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline?
N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline has a molecular weight of 828.07 g/mol, XLogP of 16.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline is sourced from PubChem (CID 167177462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).