38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene

C41H23BN2 — CID 174095994

IUPAC38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene
SMILESCc1ccc2c3c1-c1cccc4c5ccccc5n(c14)B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4
InChIInChI=1S/C41H23BN2/c1-22-19-20-34-39-35(22)30-16-7-15-29-26-12-4-5-17-32(26)44(40(29)30)42(39)31-21-23-9-6-13-27-24-10-2-3-11-25(24)28-14-8-18-33-37(28)38(36(23)27)41(31)43(33)34/h2-21H,1H3
InChIKeyMRGTYEFMLWSPSS-UHFFFAOYSA-N
MW554.46 g/mol
LogP8.95
Rot. Bonds

About 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene

38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene (PubChem CID 174095994) has the molecular formula C41H23BN2 and a molecular weight of 554.46 g/mol. Its IUPAC name is 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene.

Molecular Properties

Compound Name38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene
PubChem CID174095994
Molecular FormulaC41H23BN2
Molecular Weight554.46 g/mol
Exact Mass554.20
IUPAC Name38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene
SMILESCc1ccc2c3c1-c1cccc4c5ccccc5n(c14)B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4
InChIInChI=1S/C41H23BN2/c1-22-19-20-34-39-35(22)30-16-7-15-29-26-12-4-5-17-32(26)44(40(29)30)42(39)31-21-23-9-6-13-27-24-10-2-3-11-25(24)28-14-8-18-33-37(28)38(36(23)27)41(31)43(33)34/h2-21H,1H3
InChIKeyMRGTYEFMLWSPSS-UHFFFAOYSA-N
XLogP8.95
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene with MolForge

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Related Compounds

2,25-diaza-24-boratridecacyclo[22.20.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.033,38.041,45.021,47.040,46]heptatetraconta-1(44),3,5(10),6,8,11,13,15,17,19,21(47),22,26,28,30,32(46),33,35,37,39,41(45),42-docosaene
CID 177113101
2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
CID 177113103
39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene
CID 176826204
39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene
CID 176826075
40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene
CID 168775698
22-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
CID 148878534
24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
CID 176825953
27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene
CID 176826191
26-benzo[c]carbazol-7-yl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene
CID 176826214
22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene
CID 168775773
17-(2,6-dimethylphenyl)-16-methyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689997
5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene
CID 177077970

Frequently Asked Questions

What is the IUPAC name of 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene?
The IUPAC name of 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene (CID 174095994) is 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene.
What is the SMILES notation for 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene?
The canonical SMILES for 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene is Cc1ccc2c3c1-c1cccc4c5ccccc5n(c14)B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4.
What is the InChIKey of 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene?
The InChIKey is MRGTYEFMLWSPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23BN2/c1-22-19-20-34-39-35(22)30-16-7-15-29-26-12-4-5-17-32(26)44(40(29)30)42(39)31-21-23-9-6-13-27-24-10-2-3-11-25(24)28-14-8-18-33-37(28)38(36(23)27)41(31)43(33)34/h2-21H,1H3.
What are the key properties of 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene?
38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene has a molecular weight of 554.46 g/mol, XLogP of 8.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene is sourced from PubChem (CID 174095994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).