15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene

C37H26BNO — CID 177077971

IUPAC15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene
SMILESCc1cc(C)c(B2c3ccc4c(oc5ccccc54)c3-c3cccc4c5c6ccccc6ccc5n2c34)c(C)c1
InChIInChI=1S/C37H26BNO/c1-21-19-22(2)35(23(3)20-21)38-30-17-16-27-26-11-6-7-14-32(26)40-37(27)34(30)29-13-8-12-28-33-25-10-5-4-9-24(25)15-18-31(33)39(38)36(28)29/h4-20H,1-3H3
InChIKeyCMZXNVLVMHBDLE-UHFFFAOYSA-N
MW511.43 g/mol
LogP8.41
Rot. Bonds1

About 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene

15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene (PubChem CID 177077971) has the molecular formula C37H26BNO and a molecular weight of 511.43 g/mol. Its IUPAC name is 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene.

Molecular Properties

Compound Name15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene
PubChem CID177077971
Molecular FormulaC37H26BNO
Molecular Weight511.43 g/mol
Exact Mass511.21
IUPAC Name15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene
SMILESCc1cc(C)c(B2c3ccc4c(oc5ccccc54)c3-c3cccc4c5c6ccccc6ccc5n2c34)c(C)c1
InChIInChI=1S/C37H26BNO/c1-21-19-22(2)35(23(3)20-21)38-30-17-16-27-26-11-6-7-14-32(26)40-37(27)34(30)29-13-8-12-28-33-25-10-5-4-9-24(25)15-18-31(33)39(38)36(28)29/h4-20H,1-3H3
InChIKeyCMZXNVLVMHBDLE-UHFFFAOYSA-N
XLogP8.41
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene with MolForge

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Related Compounds

20,20-dimethyl-3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
CID 174129849
31-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.09,14.028,42.029,41.030,38.032,37.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16,18,20(43),21,24(42),25,27,29(41),30(38),32,34,36,39-icosaene
CID 162480140
7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene
CID 174130065
13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene
CID 174017219
N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine
CID 174141587
20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
CID 174129898
34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine
CID 174129854
23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine
CID 174130070
14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
CID 174127047
34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene
CID 174129904
15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene
CID 174126991
N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine
CID 174127095

Frequently Asked Questions

What is the IUPAC name of 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene?
The IUPAC name of 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene (CID 177077971) is 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene.
What is the SMILES notation for 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene?
The canonical SMILES for 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene is Cc1cc(C)c(B2c3ccc4c(oc5ccccc54)c3-c3cccc4c5c6ccccc6ccc5n2c34)c(C)c1.
What is the InChIKey of 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene?
The InChIKey is CMZXNVLVMHBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26BNO/c1-21-19-22(2)35(23(3)20-21)38-30-17-16-27-26-11-6-7-14-32(26)40-37(27)34(30)29-13-8-12-28-33-25-10-5-4-9-24(25)15-18-31(33)39(38)36(28)29/h4-20H,1-3H3.
What are the key properties of 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene?
15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene has a molecular weight of 511.43 g/mol, XLogP of 8.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,4,6-trimethylphenyl)-4-oxa-16-aza-15-boraoctacyclo[14.14.1.02,14.03,11.05,10.017,26.020,25.027,31]hentriaconta-1(30),2(14),3(11),5,7,9,12,17(26),18,20,22,24,27(31),28-tetradecaene is sourced from PubChem (CID 177077971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).