14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene

C42H34BN3 — CID 171418595

IUPAC14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene
SMILESCC1(C)c2cccc3c2B2c4c(ccc(-c5ccccc5)c4N3c3ccccc3)N3c4c(ccc1c42)N(c1ccccc1)C3(C)C
InChIInChI=1S/C42H34BN3/c1-41(2)31-21-14-22-33-36(31)43-37-32(41)24-26-35-40(37)46(42(3,4)45(35)29-19-12-7-13-20-29)34-25-23-30(27-15-8-5-9-16-27)39(38(34)43)44(33)28-17-10-6-11-18-28/h5-26H,1-4H3
InChIKeyLIYBZKIMSCGDPZ-UHFFFAOYSA-N
MW591.57 g/mol
LogP8.63
Rot. Bonds3

About 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene

14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene (PubChem CID 171418595) has the molecular formula C42H34BN3 and a molecular weight of 591.57 g/mol. Its IUPAC name is 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene.

Molecular Properties

Compound Name14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene
PubChem CID171418595
Molecular FormulaC42H34BN3
Molecular Weight591.57 g/mol
Exact Mass591.28
IUPAC Name14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene
SMILESCC1(C)c2cccc3c2B2c4c(ccc(-c5ccccc5)c4N3c3ccccc3)N3c4c(ccc1c42)N(c1ccccc1)C3(C)C
InChIInChI=1S/C42H34BN3/c1-41(2)31-21-14-22-33-36(31)43-37-32(41)24-26-35-40(37)46(42(3,4)45(35)29-19-12-7-13-20-29)34-25-23-30(27-15-8-5-9-16-27)39(38(34)43)44(33)28-17-10-6-11-18-28/h5-26H,1-4H3
InChIKeyLIYBZKIMSCGDPZ-UHFFFAOYSA-N
XLogP8.63
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene with MolForge

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Related Compounds

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
11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-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 163961835
14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene
CID 171418540
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
10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
CID 140849240
14,14-dimethyl-4-phenyl-8-(4-phenylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 176602146
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
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
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
8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 172518441
8,8-dimethyl-5,6,10,13-tetraphenylindeno[1,2-a]phenazine
CID 118668270
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 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene?
The IUPAC name of 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene (CID 171418595) is 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene.
What is the SMILES notation for 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene?
The canonical SMILES for 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene is CC1(C)c2cccc3c2B2c4c(ccc(-c5ccccc5)c4N3c3ccccc3)N3c4c(ccc1c42)N(c1ccccc1)C3(C)C.
What is the InChIKey of 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene?
The InChIKey is LIYBZKIMSCGDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34BN3/c1-41(2)31-21-14-22-33-36(31)43-37-32(41)24-26-35-40(37)46(42(3,4)45(35)29-19-12-7-13-20-29)34-25-23-30(27-15-8-5-9-16-27)39(38(34)43)44(33)28-17-10-6-11-18-28/h5-26H,1-4H3.
What are the key properties of 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene?
14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene has a molecular weight of 591.57 g/mol, XLogP of 8.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene is sourced from PubChem (CID 171418595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).