16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene

C33H19BN2O — CID 174015101

IUPAC16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene
SMILESCc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3n1c3oc4ccccc4c3c3cccc-2c31
InChIInChI=1S/C33H19BN2O/c1-18-16-24-21-10-6-12-23-29-22-9-3-5-15-28(22)37-33(29)36(31(21)23)34-25-13-7-11-20-19-8-2-4-14-26(19)35(32(20)25)27(17-18)30(24)34/h2-17H,1H3
InChIKeyZWZKRPXTMRJUIN-UHFFFAOYSA-N
MW470.34 g/mol
LogP6.89
Rot. Bonds

About 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene

16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene (PubChem CID 174015101) has the molecular formula C33H19BN2O and a molecular weight of 470.34 g/mol. Its IUPAC name is 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene.

Molecular Properties

Compound Name16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene
PubChem CID174015101
Molecular FormulaC33H19BN2O
Molecular Weight470.34 g/mol
Exact Mass470.16
IUPAC Name16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene
SMILESCc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3n1c3oc4ccccc4c3c3cccc-2c31
InChIInChI=1S/C33H19BN2O/c1-18-16-24-21-10-6-12-23-29-22-9-3-5-15-28(22)37-33(29)36(31(21)23)34-25-13-7-11-20-19-8-2-4-14-26(19)35(32(20)25)27(17-18)30(24)34/h2-17H,1H3
InChIKeyZWZKRPXTMRJUIN-UHFFFAOYSA-N
XLogP6.89
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene with MolForge

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Related Compounds

19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
CID 174125784
19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
CID 174014595
19-methyl-10-oxa-24-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174016374
19-tert-butyl-24,24-dimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174125806
31-methyl-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene
CID 174015408
15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
CID 174125422
19-tert-butyl-24-oxa-4-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174125796
10,28-dioxa-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene
CID 174015459
5-methyl-8-(3-methylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
CID 174068850
4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174014898
16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689819
17-(2,6-dimethylphenyl)-16-methyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689997

Frequently Asked Questions

What is the IUPAC name of 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene?
The IUPAC name of 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene (CID 174015101) is 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene.
What is the SMILES notation for 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene?
The canonical SMILES for 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene is Cc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3n1c3oc4ccccc4c3c3cccc-2c31.
What is the InChIKey of 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene?
The InChIKey is ZWZKRPXTMRJUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19BN2O/c1-18-16-24-21-10-6-12-23-29-22-9-3-5-15-28(22)37-33(29)36(31(21)23)34-25-13-7-11-20-19-8-2-4-14-26(19)35(32(20)25)27(17-18)30(24)34/h2-17H,1H3.
What are the key properties of 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene?
16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene has a molecular weight of 470.34 g/mol, XLogP of 6.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene is sourced from PubChem (CID 174015101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).