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]

C43H33BFN — CID 153311881

IUPAC10'-(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]
SMILESCC1(C)c2cccc3c2B2c4c1cccc4C1(c4ccccc4N(c4ccc(F)cc4)c4ccccc41)c1cccc(c12)C3(C)C
InChIInChI=1S/C43H33BFN/c1-41(2)30-14-9-15-31-38(30)44-39-32(41)16-10-18-34(39)43(35-19-11-17-33(40(35)44)42(31,3)4)28-12-5-7-20-36(28)46(27-24-22-26(45)23-25-27)37-21-8-6-13-29(37)43/h5-25H,1-4H3
InChIKeyXKGWPOVIHHIGTM-UHFFFAOYSA-N
MW593.55 g/mol
LogP8.10
Rot. Bonds1

About 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]

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] (PubChem CID 153311881) has the molecular formula C43H33BFN and a molecular weight of 593.55 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10'-(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]
PubChem CID153311881
Molecular FormulaC43H33BFN
Molecular Weight593.55 g/mol
Exact Mass593.27
IUPAC Name10'-(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]
SMILESCC1(C)c2cccc3c2B2c4c1cccc4C1(c4ccccc4N(c4ccc(F)cc4)c4ccccc41)c1cccc(c12)C3(C)C
InChIInChI=1S/C43H33BFN/c1-41(2)30-14-9-15-31-38(30)44-39-32(41)16-10-18-34(39)43(35-19-11-17-33(40(35)44)42(31,3)4)28-12-5-7-20-36(28)46(27-24-22-26(45)23-25-27)37-21-8-6-13-29(37)43/h5-25H,1-4H3
InChIKeyXKGWPOVIHHIGTM-UHFFFAOYSA-N
XLogP8.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

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
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
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'-(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
CID 148566155
CID 148566155
30,30-dimethyl-11,16,22-triphenyl-11,16,22-triaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568286
2',7'-dimethyl-10-phenyl-10'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-9,9'-spirobi[acridine]
CID 147093105
5,5,12,12,26,26,33,33-octamethyl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 163585402
1-(4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
CID 141064356
10-[4-(9,9-diphenylacridin-10-yl)phenyl]-9,9-diphenylacridine
CID 59399598
9,9-bis(2-methylphenyl)-10-phenylacridine
CID 59470095
14,14-dimethyl-8-phenyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443210

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC1(C)c2cccc3c2B2c4c1cccc4C1(c4ccccc4N(c4ccc(F)cc4)c4ccccc41)c1cccc(c12)C3(C)C.
What is the InChIKey of 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]?
The InChIKey is XKGWPOVIHHIGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33BFN/c1-41(2)30-14-9-15-31-38(30)44-39-32(41)16-10-18-34(39)43(35-19-11-17-33(40(35)44)42(31,3)4)28-12-5-7-20-36(28)46(27-24-22-26(45)23-25-27)37-21-8-6-13-29(37)43/h5-25H,1-4H3.
What are the key properties of 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]?
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] has a molecular weight of 593.55 g/mol, XLogP of 8.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 153311881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).