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

C44H23BN2 — CID 177113101

IUPAC2,25-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
SMILESc1ccc2c(c1)-c1cccc3cc4c5c(c13)c1c-2cccc1n5-c1cccc2c1B4n1c3ccccc3c3c4ccccc4cc-2c31
InChIInChI=1S/C44H23BN2/c1-2-12-26-24(10-1)22-33-31-18-9-21-37-42(31)45(47-35-19-6-5-15-32(35)39(26)43(33)47)34-23-25-11-7-16-29-27-13-3-4-14-28(27)30-17-8-20-36-40(30)41(38(25)29)44(34)46(36)37/h1-23H
InChIKeyPAIBSANGNUIWFY-UHFFFAOYSA-N
MW590.49 g/mol
LogP9.79
Rot. Bonds

About 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

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 (PubChem CID 177113101) has the molecular formula C44H23BN2 and a molecular weight of 590.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,25-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
PubChem CID177113101
Molecular FormulaC44H23BN2
Molecular Weight590.49 g/mol
Exact Mass590.20
IUPAC Name2,25-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
SMILESc1ccc2c(c1)-c1cccc3cc4c5c(c13)c1c-2cccc1n5-c1cccc2c1B4n1c3ccccc3c3c4ccccc4cc-2c31
InChIInChI=1S/C44H23BN2/c1-2-12-26-24(10-1)22-33-31-18-9-21-37-42(31)45(47-35-19-6-5-15-32(35)39(26)43(33)47)34-23-25-11-7-16-29-27-13-3-4-14-28(27)30-17-8-20-36-40(30)41(38(25)29)44(34)46(36)37/h1-23H
InChIKeyPAIBSANGNUIWFY-UHFFFAOYSA-N
XLogP9.79
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.49
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
24-benzo[c]carbazol-7-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 176826097
11,35-dioxa-2,26-diaza-1-boratridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-3,5,7,9,12,14,16,18,20(47),21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 156896381
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
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
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
43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene
CID 176826189
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
N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine
CID 176825874
N,N-diphenyl-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-pentacosaen-26-amine
CID 176825872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1cccc3cc4c5c(c13)c1c-2cccc1n5-c1cccc2c1B4n1c3ccccc3c3c4ccccc4cc-2c31.
What is the InChIKey of 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?
The InChIKey is PAIBSANGNUIWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23BN2/c1-2-12-26-24(10-1)22-33-31-18-9-21-37-42(31)45(47-35-19-6-5-15-32(35)39(26)43(33)47)34-23-25-11-7-16-29-27-13-3-4-14-28(27)30-17-8-20-36-40(30)41(38(25)29)44(34)46(36)37/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 590.49 g/mol, XLogP of 9.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177113101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).