4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline

C64H52B2N2 — CID 155655834

IUPAC4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline
SMILESCC1(C)c2ccccc2N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(N(c6ccccc6)c6ccccc6)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccccc21
InChIInChI=1S/C64H52B2N2/c1-63(2)55-29-13-19-35-61(55)68(62-36-20-14-30-56(62)63)50-43-39-46(40-44-50)66-59-33-17-11-27-53(59)64(54-28-12-18-34-60(54)66)51-25-9-15-31-57(51)65(58-32-16-10-26-52(58)64)45-37-41-49(42-38-45)67(47-21-5-3-6-22-47)48-23-7-4-8-24-48/h3-44,51,53,57,59H,1-2H3
InChIKeyZCCGJMAXAHWMHJ-UHFFFAOYSA-N
MW870.76 g/mol
LogP13.02
Rot. Bonds6

About 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline

4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline (PubChem CID 155655834) has the molecular formula C64H52B2N2 and a molecular weight of 870.76 g/mol. Its IUPAC name is 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline
PubChem CID155655834
Molecular FormulaC64H52B2N2
Molecular Weight870.76 g/mol
Exact Mass870.43
IUPAC Name4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline
SMILESCC1(C)c2ccccc2N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(N(c6ccccc6)c6ccccc6)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccccc21
InChIInChI=1S/C64H52B2N2/c1-63(2)55-29-13-19-35-61(55)68(62-36-20-14-30-56(62)63)50-43-39-46(40-44-50)66-59-33-17-11-27-53(59)64(54-28-12-18-34-60(54)66)51-25-9-15-31-57(51)65(58-32-16-10-26-52(58)64)45-37-41-49(42-38-45)67(47-21-5-3-6-22-47)48-23-7-4-8-24-48/h3-44,51,53,57,59H,1-2H3
InChIKeyZCCGJMAXAHWMHJ-UHFFFAOYSA-N
XLogP13.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.76
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline
CID 155655830
N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline
CID 155655852
10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine
CID 161212753
4-(9,9-dimethyl-10-phenylacridin-3-yl)-N,N-diphenylaniline
CID 121258967
N,N-diphenyl-4-(8,8,22,22-tetramethylspiro[1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]-10'-yl)aniline
CID 153311902
N-[4-(9,9-dimethyl-10-phenylacridin-3-yl)phenyl]-N,3-diphenylaniline
CID 121258973
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N,10-diphenylacridin-3-amine
CID 121258957
N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]phenazin-5-yl]aniline
CID 101231967
N-[4-[(E)-2-[4-(N-(9,9-dimethyl-10-phenylacridin-2-yl)anilino)phenyl]-1,2-diphenylethenyl]phenyl]-9,9-dimethyl-N,10-diphenylacridin-2-amine
CID 90268451
4-[9,9-dimethyl-2-(9-phenylfluoren-9-yl)acridin-10-yl]-N,N-diphenylaniline
CID 167214969
N-[4-[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline
CID 89457849
N-(9,9-dimethylfluoren-2-yl)-N,10-diphenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309240

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline (CID 155655834) is 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline is CC1(C)c2ccccc2N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(N(c6ccccc6)c6ccccc6)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccccc21.
What is the InChIKey of 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline?
The InChIKey is ZCCGJMAXAHWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52B2N2/c1-63(2)55-29-13-19-35-61(55)68(62-36-20-14-30-56(62)63)50-43-39-46(40-44-50)66-59-33-17-11-27-53(59)64(54-28-12-18-34-60(54)66)51-25-9-15-31-57(51)65(58-32-16-10-26-52(58)64)45-37-41-49(42-38-45)67(47-21-5-3-6-22-47)48-23-7-4-8-24-48/h3-44,51,53,57,59H,1-2H3.
What are the key properties of 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline?
4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline has a molecular weight of 870.76 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]-N,N-diphenylaniline is sourced from PubChem (CID 155655834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).