26-methyl-9,23-dioxa-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

C27H16BNO2 — CID 164770870

IUPAC26-methyl-9,23-dioxa-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
SMILESCc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccccc1O2
InChIInChI=1S/C27H16BNO2/c1-15-13-20-24-23(14-15)30-22-12-5-3-9-18(22)28(24)19-10-6-8-17-25(19)29(20)26-16-7-2-4-11-21(16)31-27(17)26/h2-14H,1H3
InChIKeyAHSPDZWLWOYFLF-UHFFFAOYSA-N
MW397.24 g/mol
LogP4.77
Rot. Bonds

About 26-methyl-9,23-dioxa-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

26-methyl-9,23-dioxa-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 (PubChem CID 164770870) has the molecular formula C27H16BNO2 and a molecular weight of 397.24 g/mol. Its IUPAC name is 26-methyl-9,23-dioxa-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.

Molecular Properties

Compound Name26-methyl-9,23-dioxa-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
PubChem CID164770870
Molecular FormulaC27H16BNO2
Molecular Weight397.24 g/mol
Exact Mass397.13
IUPAC Name26-methyl-9,23-dioxa-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
SMILESCc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccccc1O2
InChIInChI=1S/C27H16BNO2/c1-15-13-20-24-23(14-15)30-22-12-5-3-9-18(22)28(24)19-10-6-8-17-25(19)29(20)26-16-7-2-4-11-21(16)31-27(17)26/h2-14H,1H3
InChIKeyAHSPDZWLWOYFLF-UHFFFAOYSA-N
XLogP4.77
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 26-methyl-9,23-dioxa-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 with MolForge

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Related Compounds

19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine
CID 174007391
23,23,26-trimethyl-N,N-diphenyl-9-oxa-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(30),25,27-tridecaen-12-amine
CID 164770307
20,30,40-trimethyl-27,33,37-tris(2,4,6-trimethylphenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18,20,22(56),24,28(54),29,31,34(53),35,38(55),39,41,44,46,48,51-tetracosaene
CID 162714432
N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine
CID 170519869
23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine
CID 164770463
6,11-dimethyl-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 174071869
26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-9-oxa-23-thia-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(22),18,20,24,26,28(30)-tridecaene-12,20-diamine
CID 164770017
20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-6-amine
CID 164770496
11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140684270
13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine
CID 164770377
20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-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(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-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)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-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)-tridecaen-12-amine
CID 165003441
9,9-dimethyl-N,N-diphenyl-23-oxa-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)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-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)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-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)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-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)-tridecaen-26-amine
CID 164979664

Frequently Asked Questions

What is the IUPAC name of 26-methyl-9,23-dioxa-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?
The IUPAC name of 26-methyl-9,23-dioxa-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 164770870) is 26-methyl-9,23-dioxa-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.
What is the SMILES notation for 26-methyl-9,23-dioxa-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?
The canonical SMILES for 26-methyl-9,23-dioxa-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 is Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccccc1O2.
What is the InChIKey of 26-methyl-9,23-dioxa-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?
The InChIKey is AHSPDZWLWOYFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BNO2/c1-15-13-20-24-23(14-15)30-22-12-5-3-9-18(22)28(24)19-10-6-8-17-25(19)29(20)26-16-7-2-4-11-21(16)31-27(17)26/h2-14H,1H3.
What are the key properties of 26-methyl-9,23-dioxa-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?
26-methyl-9,23-dioxa-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 has a molecular weight of 397.24 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methyl-9,23-dioxa-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 is sourced from PubChem (CID 164770870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).