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]

C44H33BN2 — CID 153311889

IUPAC10'-(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]
SMILES[C-]#[N+]c1ccc(N2c3ccccc3C3(c4ccccc42)c2cccc4c2B2c5c(cccc5C(C)(C)c5cccc3c52)C4(C)C)cc1
InChIInChI=1S/C44H33BN2/c1-42(2)31-15-10-16-32-39(31)45-40-33(42)17-11-19-35(40)44(36-20-12-18-34(41(36)45)43(32,3)4)29-13-6-8-21-37(29)47(38-22-9-7-14-30(38)44)28-25-23-27(46-5)24-26-28/h6-26H,1-4H3
InChIKeyDIJUKTRTPMXIIL-UHFFFAOYSA-N
MW600.57 g/mol
LogP8.51
Rot. Bonds1

About 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]

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] (PubChem CID 153311889) has the molecular formula C44H33BN2 and a molecular weight of 600.57 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10'-(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]
PubChem CID153311889
Molecular FormulaC44H33BN2
Molecular Weight600.57 g/mol
Exact Mass600.27
IUPAC Name10'-(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]
SMILES[C-]#[N+]c1ccc(N2c3ccccc3C3(c4ccccc42)c2cccc4c2B2c5c(cccc5C(C)(C)c5cccc3c52)C4(C)C)cc1
InChIInChI=1S/C44H33BN2/c1-42(2)31-15-10-16-32-39(31)45-40-33(42)17-11-19-35(40)44(36-20-12-18-34(41(36)45)43(32,3)4)29-13-6-8-21-37(29)47(38-22-9-7-14-30(38)44)28-25-23-27(46-5)24-26-28/h6-26H,1-4H3
InChIKeyDIJUKTRTPMXIIL-UHFFFAOYSA-N
XLogP8.51
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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] 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
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
10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]
CID 158640756
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
4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile
CID 161129208
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine;10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 158328207
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
10-(4-isocyanophenyl)-9-methyl-9H-acridine
CID 159125165

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is [C-]#[N+]c1ccc(N2c3ccccc3C3(c4ccccc42)c2cccc4c2B2c5c(cccc5C(C)(C)c5cccc3c52)C4(C)C)cc1.
What is the InChIKey of 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]?
The InChIKey is DIJUKTRTPMXIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33BN2/c1-42(2)31-15-10-16-32-39(31)45-40-33(42)17-11-19-35(40)44(36-20-12-18-34(41(36)45)43(32,3)4)29-13-6-8-21-37(29)47(38-22-9-7-14-30(38)44)28-25-23-27(46-5)24-26-28/h6-26H,1-4H3.
What are the key properties of 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]?
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] has a molecular weight of 600.57 g/mol, XLogP of 8.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 153311889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).