18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene

C29H18BN3O — CID 162427738

IUPAC18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene
SMILESCC1=C2Oc3ccccc3N2c2cccc3c2B1c1c2ccccc2n2c4ccccc4n-3c12
InChIInChI=1S/C29H18BN3O/c1-17-29-33(22-13-6-7-16-25(22)34-29)24-15-8-14-23-27(24)30(17)26-18-9-2-3-10-19(18)31-20-11-4-5-12-21(20)32(23)28(26)31/h2-16H,1H3
InChIKeyRENFBNOJKDMVQS-UHFFFAOYSA-N
MW435.30 g/mol
LogP5.27
Rot. Bonds

About 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene

18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene (PubChem CID 162427738) has the molecular formula C29H18BN3O and a molecular weight of 435.30 g/mol. Its IUPAC name is 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene.

Molecular Properties

Compound Name18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene
PubChem CID162427738
Molecular FormulaC29H18BN3O
Molecular Weight435.30 g/mol
Exact Mass435.15
IUPAC Name18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene
SMILESCC1=C2Oc3ccccc3N2c2cccc3c2B1c1c2ccccc2n2c4ccccc4n-3c12
InChIInChI=1S/C29H18BN3O/c1-17-29-33(22-13-6-7-16-25(22)34-29)24-15-8-14-23-27(24)30(17)26-18-9-2-3-10-19(18)31-20-11-4-5-12-21(20)32(23)28(26)31/h2-16H,1H3
InChIKeyRENFBNOJKDMVQS-UHFFFAOYSA-N
XLogP5.27
TPSA21.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.30
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene with MolForge

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Related Compounds

6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene
CID 162427628
4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene
CID 168728436
9,16,31,38-tetraza-2-boradodecacyclo[24.13.1.02,18.03,8.04,38.09,17.010,15.016,20.019,24.030,40.031,39.032,37]tetraconta-1(39),3,5,7,10,12,14,17,19(24),20,22,26(40),27,29,32,34,36-heptadecaen-25-one
CID 168728453
13,45-dioxa-20,26,32,38-tetraza-1,7,51-triboraheptadecacyclo[29.25.1.12,6.17,21.18,12.132,52.133,37.138,46.014,19.027,57.039,44.020,62.025,61.026,63.050,59.051,60.056,58]trihexaconta-2(63),3,5,8(62),9,11,14,16,18,21(61),22,24,27(57),28,30,33,35,37(60),39,41,43,46,48,50(59),52,54,56(58)-heptacosaene
CID 169037950
17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene
CID 162427614
6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane
CID 156855200
1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene
CID 168794941
1-carbazol-9-yl-10-phenylphenoxazine
CID 175123685
5-carbazol-9-yl-3-methyl-14-phenyl-8-oxa-14-aza-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 163862200
2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene
CID 166498621
spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]
CID 162427685
10-[11-carbazol-9-yl-8,14-bis(3,5-ditert-butylphenyl)-17-phenoxazin-10-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]phenoxazine
CID 170669479

Frequently Asked Questions

What is the IUPAC name of 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene?
The IUPAC name of 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene (CID 162427738) is 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene.
What is the SMILES notation for 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene?
The canonical SMILES for 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene is CC1=C2Oc3ccccc3N2c2cccc3c2B1c1c2ccccc2n2c4ccccc4n-3c12.
What is the InChIKey of 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene?
The InChIKey is RENFBNOJKDMVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BN3O/c1-17-29-33(22-13-6-7-16-25(22)34-29)24-15-8-14-23-27(24)30(17)26-18-9-2-3-10-19(18)31-20-11-4-5-12-21(20)32(23)28(26)31/h2-16H,1H3.
What are the key properties of 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene?
18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene has a molecular weight of 435.30 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene is sourced from PubChem (CID 162427738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).