5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene

C31H21BN2S — CID 174034919

IUPAC5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
SMILESCc1cc2c(cc1-c1ncccc1C)c1cccc3c1n2-c1cccc2c1B3c1ccccc1S2
InChIInChI=1S/C31H21BN2S/c1-18-8-7-15-33-30(18)21-17-22-20-9-5-11-24-31(20)34(26(22)16-19(21)2)25-12-6-14-28-29(25)32(24)23-10-3-4-13-27(23)35-28/h3-17H,1-2H3
InChIKeyAQXBRLZJCLSRAC-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.76
Rot. Bonds1

About 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene

5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene (PubChem CID 174034919) has the molecular formula C31H21BN2S and a molecular weight of 464.40 g/mol. Its IUPAC name is 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene.

Molecular Properties

Compound Name5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
PubChem CID174034919
Molecular FormulaC31H21BN2S
Molecular Weight464.40 g/mol
Exact Mass464.15
IUPAC Name5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
SMILESCc1cc2c(cc1-c1ncccc1C)c1cccc3c1n2-c1cccc2c1B3c1ccccc1S2
InChIInChI=1S/C31H21BN2S/c1-18-8-7-15-33-30(18)21-17-22-20-9-5-11-24-31(20)34(26(22)16-19(21)2)25-12-6-14-28-29(25)32(24)23-10-3-4-13-27(23)35-28/h3-17H,1-2H3
InChIKeyAQXBRLZJCLSRAC-UHFFFAOYSA-N
XLogP5.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene with MolForge

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Related Compounds

14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine
CID 157456802
6,11-di(carbazol-9-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034916
9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene
CID 166586890
24-tert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034846
13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine
CID 160798022
4-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene
CID 157439323
21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene
CID 162485416
26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
CID 164769935
15,49-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene
CID 162485458
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 156738627
23,37-di(carbazol-9-yl)-30-phenyl-26,34-dithia-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621739

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene?
The IUPAC name of 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene (CID 174034919) is 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene.
What is the SMILES notation for 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene?
The canonical SMILES for 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene is Cc1cc2c(cc1-c1ncccc1C)c1cccc3c1n2-c1cccc2c1B3c1ccccc1S2.
What is the InChIKey of 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene?
The InChIKey is AQXBRLZJCLSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BN2S/c1-18-8-7-15-33-30(18)21-17-22-20-9-5-11-24-31(20)34(26(22)16-19(21)2)25-12-6-14-28-29(25)32(24)23-10-3-4-13-27(23)35-28/h3-17H,1-2H3.
What are the key properties of 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene?
5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene has a molecular weight of 464.40 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(3-methyl-2-pyridinyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene is sourced from PubChem (CID 174034919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).