1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene

C42H22BN3 — CID 170535660

IUPAC1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene
SMILESc1cc2c3c(c1)-n1c4ccccc4c4c1c(cc1c5cccc6c7ccccc7n(c65)c14)B3c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C42H22BN3/c1-4-17-32-24(11-1)26-15-8-16-30-40(26)44(32)35-20-9-21-36-38(35)43(30)31-22-29-27-14-7-13-25-23-10-2-5-18-33(23)46(39(25)27)41(29)37-28-12-3-6-19-34(28)45(36)42(31)37/h1-22H
InChIKeyHIBIVXMKTDDVNK-UHFFFAOYSA-N
MW579.47 g/mol
LogP8.17
Rot. Bonds

About 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene

1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene (PubChem CID 170535660) has the molecular formula C42H22BN3 and a molecular weight of 579.47 g/mol. Its IUPAC name is 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene.

Molecular Properties

Compound Name1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene
PubChem CID170535660
Molecular FormulaC42H22BN3
Molecular Weight579.47 g/mol
Exact Mass579.19
IUPAC Name1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene
SMILESc1cc2c3c(c1)-n1c4ccccc4c4c1c(cc1c5cccc6c7ccccc7n(c65)c14)B3c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C42H22BN3/c1-4-17-32-24(11-1)26-15-8-16-30-40(26)44(32)35-20-9-21-36-38(35)43(30)31-22-29-27-14-7-13-25-23-10-2-5-18-33(23)46(39(25)27)41(29)37-28-12-3-6-19-34(28)45(36)42(31)37/h1-22H
InChIKeyHIBIVXMKTDDVNK-UHFFFAOYSA-N
XLogP8.17
TPSA14.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139030
26,30,34-triphenyl-20,26,30,34,40-pentaza-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 156621733
4,16-diphenyl-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 169068731
16-carbazol-9-yl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaene
CID 177271724
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene
CID 176762207
4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene
CID 172522374
5,35-diphenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene
CID 170519935
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
11,35-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 170519844
N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine
CID 170519919

Frequently Asked Questions

What is the IUPAC name of 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene?
The IUPAC name of 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene (CID 170535660) is 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene.
What is the SMILES notation for 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene?
The canonical SMILES for 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene is c1cc2c3c(c1)-n1c4ccccc4c4c1c(cc1c5cccc6c7ccccc7n(c65)c14)B3c1cccc3c4ccccc4n-2c13.
What is the InChIKey of 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene?
The InChIKey is HIBIVXMKTDDVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22BN3/c1-4-17-32-24(11-1)26-15-8-16-30-40(26)44(32)35-20-9-21-36-38(35)43(30)31-22-29-27-14-7-13-25-23-10-2-5-18-33(23)46(39(25)27)41(29)37-28-12-3-6-19-34(28)45(36)42(31)37/h1-22H.
What are the key properties of 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene?
1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene has a molecular weight of 579.47 g/mol, XLogP of 8.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene is sourced from PubChem (CID 170535660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).