8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene

C37H31B2NO4 — CID 163775875

IUPAC8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)Oc1nc4c(cc1B3c1ccccc1O2)Oc1cc(C(C)(C)C)cc2c1B4c1ccccc1O2
InChIInChI=1S/C37H31B2NO4/c1-36(2,3)20-16-28-33-29(17-20)43-31-19-24-35(40-34(31)39(33)23-12-8-10-14-26(23)42-28)44-30-18-21(37(4,5)6)15-27-32(30)38(24)22-11-7-9-13-25(22)41-27/h7-19H,1-6H3
InChIKeyOTEYHHGGUZSXLR-UHFFFAOYSA-N
MW575.28 g/mol
LogP5.13
Rot. Bonds

About 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene

8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene (PubChem CID 163775875) has the molecular formula C37H31B2NO4 and a molecular weight of 575.28 g/mol. Its IUPAC name is 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

Compound Name8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene
PubChem CID163775875
Molecular FormulaC37H31B2NO4
Molecular Weight575.28 g/mol
Exact Mass575.24
IUPAC Name8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)Oc1nc4c(cc1B3c1ccccc1O2)Oc1cc(C(C)(C)C)cc2c1B4c1ccccc1O2
InChIInChI=1S/C37H31B2NO4/c1-36(2,3)20-16-28-33-29(17-20)43-31-19-24-35(40-34(31)39(33)23-12-8-10-14-26(23)42-28)44-30-18-21(37(4,5)6)15-27-32(30)38(24)22-11-7-9-13-25(22)41-27/h7-19H,1-6H3
InChIKeyOTEYHHGGUZSXLR-UHFFFAOYSA-N
XLogP5.13
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.28
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene 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

25-tert-butyl-N,N-diphenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
CID 156680720
11-tert-butyl-6-methyl-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 174063264
15-tert-butyl-12,28-diphenyl-18,22-dioxa-12,20,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 156680705
4-tert-butyl-18-[3-(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5-(11-methyl-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-nonaen-4-yl)phenyl]-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164840950
9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine
CID 156680651
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
15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525676
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
11-methyl-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;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine
CID 158699032
5,11-diphenyl-22-oxa-3,5,11,28-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;5-phenyl-11,22-dioxa-5,20,28-triaza-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-2,4(19),6(42),7,9,12,14,16,20,23,25,27(40),29,31,33,35,37,39(41)-octadecaene;22-phenyl-5,11-dioxa-3,22,28-triaza-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;5-phenyl-27-oxa-3,5,11,33-tetraza-1,23-diboratridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2(26),3,6,8,10(48),12,14,16,18,20,22(47),24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene
CID 163881903
15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-9-amine
CID 156680664

Frequently Asked Questions

What is the IUPAC name of 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene?
The IUPAC name of 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene (CID 163775875) is 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene.
What is the SMILES notation for 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene?
The canonical SMILES for 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1cc2c3c(c1)Oc1nc4c(cc1B3c1ccccc1O2)Oc1cc(C(C)(C)C)cc2c1B4c1ccccc1O2.
What is the InChIKey of 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene?
The InChIKey is OTEYHHGGUZSXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31B2NO4/c1-36(2,3)20-16-28-33-29(17-20)43-31-19-24-35(40-34(31)39(33)23-12-8-10-14-26(23)42-28)44-30-18-21(37(4,5)6)15-27-32(30)38(24)22-11-7-9-13-25(22)41-27/h7-19H,1-6H3.
What are the key properties of 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene?
8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 575.28 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,25-ditert-butyl-5,11,22,28-tetraoxa-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 163775875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).