22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C33H25BN2O — CID 170541005

IUPAC22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2cccc3c2N2c4c(cccc4N(c4ccccc4)c4cccc1c42)B3Oc1ccccc1
InChIInChI=1S/C33H25BN2O/c1-33(2)24-16-9-18-26-30(24)36-31-25(33)17-10-20-28(31)35(22-12-5-3-6-13-22)29-21-11-19-27(32(29)36)34(26)37-23-14-7-4-8-15-23/h3-21H,1-2H3
InChIKeyPSHRCYXLPBESHU-UHFFFAOYSA-N
MW476.39 g/mol
LogP7.08
Rot. Bonds3

About 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 170541005) has the molecular formula C33H25BN2O and a molecular weight of 476.39 g/mol. Its IUPAC name is 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID170541005
Molecular FormulaC33H25BN2O
Molecular Weight476.39 g/mol
Exact Mass476.21
IUPAC Name22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2cccc3c2N2c4c(cccc4N(c4ccccc4)c4cccc1c42)B3Oc1ccccc1
InChIInChI=1S/C33H25BN2O/c1-33(2)24-16-9-18-26-30(24)36-31-25(33)17-10-20-28(31)35(22-12-5-3-6-13-22)29-21-11-19-27(32(29)36)34(26)37-23-14-7-4-8-15-23/h3-21H,1-2H3
InChIKeyPSHRCYXLPBESHU-UHFFFAOYSA-N
XLogP7.08
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

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
5,5,22,22,29,29-hexamethyl-16,35-diphenyl-1,9,16,35-tetrazaundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2(28),3,6,8(23),10,12,14,17,19,21(43),24,26,30(42),31,33,36,38,40-octadecaene
CID 58489868
8-(4-bromophenyl)-14,14-dimethyl-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 141487982
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
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
3-(9,9-dimethyl-10-phenylacridin-3-yl)-9,9-dimethyl-10-phenylacridine
CID 58489784
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
3,3-dimethyl-1-phenylindole-2-thione
CID 14113261
9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007069
7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140684263
8,8-dimethyl-18-phenyl-1,18-diazaheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 118443215
8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-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 118443229

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 170541005) is 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2cccc3c2N2c4c(cccc4N(c4ccccc4)c4cccc1c42)B3Oc1ccccc1.
What is the InChIKey of 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is PSHRCYXLPBESHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BN2O/c1-33(2)24-16-9-18-26-30(24)36-31-25(33)17-10-20-28(31)35(22-12-5-3-6-13-22)29-21-11-19-27(32(29)36)34(26)37-23-14-7-4-8-15-23/h3-21H,1-2H3.
What are the key properties of 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 476.39 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 170541005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).