4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline

C62H42N2 — CID 167126375

IUPAC4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4cccc5c4c4c6c(ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)c6ccc43)C53c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C62H42N2/c1-61(2)50-23-12-9-20-45(50)48-33-32-43(38-55(48)61)64-56-27-15-26-53-59(56)60-57(64)37-35-49-44(39-28-30-42(31-29-39)63(40-16-5-3-6-17-40)41-18-7-4-8-19-41)34-36-54(58(49)60)62(53)51-24-13-10-21-46(51)47-22-11-14-25-52(47)62/h3-38H,1-2H3
InChIKeyPYAFPYQLGWKKNN-UHFFFAOYSA-N
MW815.03 g/mol
LogP16.06
Rot. Bonds5

About 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline

4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline (PubChem CID 167126375) has the molecular formula C62H42N2 and a molecular weight of 815.03 g/mol. Its IUPAC name is 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline
PubChem CID167126375
Molecular FormulaC62H42N2
Molecular Weight815.03 g/mol
Exact Mass814.33
IUPAC Name4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4cccc5c4c4c6c(ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)c6ccc43)C53c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C62H42N2/c1-61(2)50-23-12-9-20-45(50)48-33-32-43(38-55(48)61)64-56-27-15-26-53-59(56)60-57(64)37-35-49-44(39-28-30-42(31-29-39)63(40-16-5-3-6-17-40)41-18-7-4-8-19-41)34-36-54(58(49)60)62(53)51-24-13-10-21-46(51)47-22-11-14-25-52(47)62/h3-38H,1-2H3
InChIKeyPYAFPYQLGWKKNN-UHFFFAOYSA-N
XLogP16.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

N,N-diphenyl-4-[6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]aniline
CID 167126391
N-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-N-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-12-amine
CID 167126746
7'-carbazol-9-yl-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 58084613
6-naphthalen-2-yl-N,N-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-amine
CID 167126698
9-(9',9'-dimethylspiro[fluorene-9,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-2-yl)-N-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 170690174
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]carbazol-3-amine
CID 90148439
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]-N,N-bis(4-phenylphenyl)aniline
CID 166660351
N-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90148448
4-[4-[24-(9,9-dimethylfluoren-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]-N,N-diphenylaniline
CID 118651731
7-carbazol-9-yl-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 58389898
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391796
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[3-[9-[4-[3-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]phenyl]carbazol-3-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 138519532

Frequently Asked Questions

What is the IUPAC name of 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline (CID 167126375) is 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline is CC1(C)c2ccccc2-c2ccc(-n3c4cccc5c4c4c6c(ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)c6ccc43)C53c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline?
The InChIKey is PYAFPYQLGWKKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2/c1-61(2)50-23-12-9-20-45(50)48-33-32-43(38-55(48)61)64-56-27-15-26-53-59(56)60-57(64)37-35-49-44(39-28-30-42(31-29-39)63(40-16-5-3-6-17-40)41-18-7-4-8-19-41)34-36-54(58(49)60)62(53)51-24-13-10-21-46(51)47-22-11-14-25-52(47)62/h3-38H,1-2H3.
What are the key properties of 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline?
4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline has a molecular weight of 815.03 g/mol, XLogP of 16.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline is sourced from PubChem (CID 167126375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).