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

C55H43BN2 — CID 153311902

IUPACN,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
SMILESCC1(C)c2cccc3c2B2c4c1cccc4C1(c4ccccc4N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccccc41)c1cccc(c12)C3(C)C
InChIInChI=1S/C55H43BN2/c1-53(2)42-24-15-25-43-50(42)56-51-44(53)26-16-28-46(51)55(47-29-17-27-45(52(47)56)54(43,3)4)40-22-11-13-30-48(40)58(49-31-14-12-23-41(49)55)39-34-32-38(33-35-39)57(36-18-7-5-8-19-36)37-20-9-6-10-21-37/h5-35H,1-4H3
InChIKeyBLSRGSNRWZITFW-UHFFFAOYSA-N
MW742.78 g/mol
LogP11.43
Rot. Bonds4

About 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

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 (PubChem CID 153311902) has the molecular formula C55H43BN2 and a molecular weight of 742.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID153311902
Molecular FormulaC55H43BN2
Molecular Weight742.78 g/mol
Exact Mass742.35
IUPAC NameN,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
SMILESCC1(C)c2cccc3c2B2c4c1cccc4C1(c4ccccc4N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccccc41)c1cccc(c12)C3(C)C
InChIInChI=1S/C55H43BN2/c1-53(2)42-24-15-25-43-50(42)56-51-44(53)26-16-28-46(51)55(47-29-17-27-45(52(47)56)54(43,3)4)40-22-11-13-30-48(40)58(49-31-14-12-23-41(49)55)39-34-32-38(33-35-39)57(36-18-7-5-8-19-36)37-20-9-6-10-21-37/h5-35H,1-4H3
InChIKeyBLSRGSNRWZITFW-UHFFFAOYSA-N
XLogP11.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

10'-(4-fluorophenyl)-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]
CID 153311881
8',8',22',22'-tetramethyl-8-phenylspiro[1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,14'-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]
CID 153311854
10'-(4-isocyanophenyl)-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]
CID 153311889
CID 148566155
CID 148566155
N-(9,9-dimethylfluoren-2-yl)-N,10-diphenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309240
10'-(8,8,14,14,22,22-hexamethyl-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-2',7'-dimethyl-10-phenyl-9,9'-spirobi[acridine]
CID 153437647
4-(9,9-dimethyl-10-phenylacridin-3-yl)-N,N-diphenylaniline
CID 121258967
N-[4-(9,9-dimethyl-10-phenylacridin-3-yl)phenyl]-N,3-diphenylaniline
CID 121258973
5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine
CID 176602224
N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]phenazin-5-yl]aniline
CID 101231967
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cccc3c2B2c4c1cccc4C1(c4ccccc4N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccccc41)c1cccc(c12)C3(C)C.
What is the InChIKey of 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?
The InChIKey is BLSRGSNRWZITFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43BN2/c1-53(2)42-24-15-25-43-50(42)56-51-44(53)26-16-28-46(51)55(47-29-17-27-45(52(47)56)54(43,3)4)40-22-11-13-30-48(40)58(49-31-14-12-23-41(49)55)39-34-32-38(33-35-39)57(36-18-7-5-8-19-36)37-20-9-6-10-21-37/h5-35H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 742.78 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153311902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).