3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline

C64H47N — CID 167176335

IUPAC3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5-c5ccccc5)cc4)c3)cc21
InChIInChI=1S/C64H47N/c1-63(2)59-30-15-16-31-60(59)64(57-28-13-11-26-55(57)56-27-12-14-29-58(56)64)61-41-36-49(43-62(61)63)48-22-17-23-52(42-48)65(50-37-32-45(33-38-50)44-18-5-3-6-19-44)51-39-34-47(35-40-51)54-25-10-9-24-53(54)46-20-7-4-8-21-46/h3-43H,1-2H3
InChIKeyWPGMZTNWERLJIG-UHFFFAOYSA-N
MW830.09 g/mol
LogP16.83
Rot. Bonds7

About 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline

3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 167176335) has the molecular formula C64H47N and a molecular weight of 830.09 g/mol. Its IUPAC name is 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
PubChem CID167176335
Molecular FormulaC64H47N
Molecular Weight830.09 g/mol
Exact Mass829.37
IUPAC Name3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5-c5ccccc5)cc4)c3)cc21
InChIInChI=1S/C64H47N/c1-63(2)59-30-15-16-31-60(59)64(57-28-13-11-26-55(57)56-27-12-14-29-58(56)64)61-41-36-49(43-62(61)63)48-22-17-23-52(42-48)65(50-37-32-45(33-38-50)44-18-5-3-6-19-44)51-39-34-47(35-40-51)54-25-10-9-24-53(54)46-20-7-4-8-21-46/h3-43H,1-2H3
InChIKeyWPGMZTNWERLJIG-UHFFFAOYSA-N
XLogP16.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.09
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 167176882
CID 167176882
3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-phenyl-N-[3-(3-phenylphenyl)phenyl]aniline
CID 167176479
9,9-dimethyl-N,N-bis(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine;9,9-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine;9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 158705063
N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 142481404
4-[3-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N,N-diphenylaniline
CID 146247412
9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-3'-amine
CID 142480942
N-[3-[6-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9,10,10-tetramethylanthracen-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 59649074
N-[3-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 146247503
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 161087354
3-[4-(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)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 167117925
3-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline
CID 129266899
N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 129259092

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (CID 167176335) is 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5-c5ccccc5)cc4)c3)cc21.
What is the InChIKey of 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The InChIKey is WPGMZTNWERLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47N/c1-63(2)59-30-15-16-31-60(59)64(57-28-13-11-26-55(57)56-27-12-14-29-58(56)64)61-41-36-49(43-62(61)63)48-22-17-23-52(42-48)65(50-37-32-45(33-38-50)44-18-5-3-6-19-44)51-39-34-47(35-40-51)54-25-10-9-24-53(54)46-20-7-4-8-21-46/h3-43H,1-2H3.
What are the key properties of 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline has a molecular weight of 830.09 g/mol, XLogP of 16.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 167176335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).