14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene

C42H39B2N3 — CID 168794892

IUPAC14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene
SMILESCc1cccc(C)c1B1c2cc(C(C)(C)C)cc3c2N(c2[nH]c4ccccc4c21)c1[nH]c2ccccc2c1B3c1c(C)cccc1C
InChIInChI=1S/C42H39B2N3/c1-24-14-12-15-25(2)35(24)43-31-22-28(42(5,6)7)23-32-39(31)47(40-37(43)29-18-8-10-20-33(29)45-40)41-38(30-19-9-11-21-34(30)46-41)44(32)36-26(3)16-13-17-27(36)4/h8-23,45-46H,1-7H3
InChIKeyADMHQGOAVJSLLO-UHFFFAOYSA-N
MW607.42 g/mol
LogP6.31
Rot. Bonds2

About 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene

14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene (PubChem CID 168794892) has the molecular formula C42H39B2N3 and a molecular weight of 607.42 g/mol. Its IUPAC name is 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene.

Molecular Properties

Compound Name14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene
PubChem CID168794892
Molecular FormulaC42H39B2N3
Molecular Weight607.42 g/mol
Exact Mass607.33
IUPAC Name14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene
SMILESCc1cccc(C)c1B1c2cc(C(C)(C)C)cc3c2N(c2[nH]c4ccccc4c21)c1[nH]c2ccccc2c1B3c1c(C)cccc1C
InChIInChI=1S/C42H39B2N3/c1-24-14-12-15-25(2)35(24)43-31-22-28(42(5,6)7)23-32-39(31)47(40-37(43)29-18-8-10-20-33(29)45-40)41-38(30-19-9-11-21-34(30)46-41)44(32)36-26(3)16-13-17-27(36)4/h8-23,45-46H,1-7H3
InChIKeyADMHQGOAVJSLLO-UHFFFAOYSA-N
XLogP6.31
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.42
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene with MolForge

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Related Compounds

5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[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 167629406
11-tert-butyl-6-methyl-8,14-dioxa-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 174063264
22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene
CID 168794945
8,14-ditert-butyl-11,17-bis(2,6-dimethylphenyl)-20-phenyl-4-aza-11,17-diboraoctacyclo[20.2.2.14,12.01,6.02,21.03,18.05,10.016,27]heptacosa-2,5,7,9,12,14,16(27),18,20-nonaene;ethane
CID 169132200
11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153424808
11-tert-butyl-5,17-dimethyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153425022
6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836281
2,4-dimethyl-1H-indole;ethane
CID 91303970
25-tert-butyl-22,28-bis(2-methylphenyl)-4,18,32,38-tetraoxa-22,28-diaza-1,11,45-triboratridecacyclo[25.21.1.13,11.133,37.02,21.05,10.012,17.023,49.029,48.031,46.039,44.019,51.045,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 169038008
3-(4-tert-butylphenyl)-9H-carbazole
CID 91473096
6,12-ditert-butyl-25,29,33,37-tetraoxa-9-thia-2-aza-15,47-diboratetradecacyclo[28.18.1.12,10.03,8.04,47.015,49.016,28.018,26.019,24.032,48.034,46.036,44.038,43.014,50]pentaconta-1(48),3(8),4,6,10(50),11,13,16,18(26),19,21,23,27,30(49),31,34,36(44),38,40,42,45-henicosaene
CID 168813381
13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 59572922

Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene?
The IUPAC name of 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene (CID 168794892) is 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene.
What is the SMILES notation for 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene?
The canonical SMILES for 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene is Cc1cccc(C)c1B1c2cc(C(C)(C)C)cc3c2N(c2[nH]c4ccccc4c21)c1[nH]c2ccccc2c1B3c1c(C)cccc1C.
What is the InChIKey of 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene?
The InChIKey is ADMHQGOAVJSLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39B2N3/c1-24-14-12-15-25(2)35(24)43-31-22-28(42(5,6)7)23-32-39(31)47(40-37(43)29-18-8-10-20-33(29)45-40)41-38(30-19-9-11-21-34(30)46-41)44(32)36-26(3)16-13-17-27(36)4/h8-23,45-46H,1-7H3.
What are the key properties of 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene?
14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene has a molecular weight of 607.42 g/mol, XLogP of 6.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-tert-butyl-11,17-bis(2,6-dimethylphenyl)-1,3,25-triaza-11,17-diboraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene is sourced from PubChem (CID 168794892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).