5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C41H33BN2 — CID 159895528

IUPAC5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc(C)cc4c1B3c1c(cc(C)cc1C4(C)c1ccccc1)N2c1ccccc1
InChIInChI=1S/C41H33BN2/c1-26-20-32-38-34(22-26)43(30-16-10-6-11-17-30)36-24-28(3)25-37-40(36)42(38)39-33(41(32,4)29-14-8-5-9-15-29)21-27(2)23-35(39)44(37)31-18-12-7-13-19-31/h5-25H,1-4H3
InChIKeyNVHHAECFKWJWNA-UHFFFAOYSA-N
MW564.54 g/mol
LogP8.36
Rot. Bonds3

About 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 159895528) has the molecular formula C41H33BN2 and a molecular weight of 564.54 g/mol. Its IUPAC name is 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID159895528
Molecular FormulaC41H33BN2
Molecular Weight564.54 g/mol
Exact Mass564.27
IUPAC Name5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc(C)cc4c1B3c1c(cc(C)cc1C4(C)c1ccccc1)N2c1ccccc1
InChIInChI=1S/C41H33BN2/c1-26-20-32-38-34(22-26)43(30-16-10-6-11-17-30)36-24-28(3)25-37-40(36)42(38)39-33(41(32,4)29-14-8-5-9-15-29)21-27(2)23-35(39)44(37)31-18-12-7-13-19-31/h5-25H,1-4H3
InChIKeyNVHHAECFKWJWNA-UHFFFAOYSA-N
XLogP8.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

22-methyl-8,14,22-triphenyl-8,14-diaza-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 163623437
5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 163479291
9-methyl-9,10-diphenylacridine
CID 140899029
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
25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
CID 163452947
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
5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849110
5,17,22-trimethyl-N,N,8,14,22-pentakis-phenyl-8,14-diaza-22-sila-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-11-amine
CID 159223830
11-carbazol-9-yl-5,17-dimethyl-8,14,22,22-tetraphenyl-8,14-diaza-22-sila-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-nonaene
CID 157242302
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-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
CID 135226075
8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-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-nonaene
CID 157492927

Frequently Asked Questions

What is the IUPAC name of 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 159895528) is 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc(C)cc4c1B3c1c(cc(C)cc1C4(C)c1ccccc1)N2c1ccccc1.
What is the InChIKey of 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is NVHHAECFKWJWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BN2/c1-26-20-32-38-34(22-26)43(30-16-10-6-11-17-30)36-24-28(3)25-37-40(36)42(38)39-33(41(32,4)29-14-8-5-9-15-29)21-27(2)23-35(39)44(37)31-18-12-7-13-19-31/h5-25H,1-4H3.
What are the key properties of 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 564.54 g/mol, XLogP of 8.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 159895528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).