7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene

C33H29BN2O — CID 174014830

IUPAC7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
SMILESCc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3N1c3ccccc3Oc3cccc-2c31
InChIInChI=1S/C33H29BN2O/c1-20-18-22-21-10-8-15-28-30(21)36(25-13-4-5-14-27(25)37-28)34-24-12-9-11-23-31(24)35(26(19-20)29(22)34)33(3)17-7-6-16-32(23,33)2/h4-5,8-15,18-19H,6-7,16-17H2,1-3H3
InChIKeyBXDSQAOHHXOVRN-UHFFFAOYSA-N
MW480.42 g/mol
LogP7.08
Rot. Bonds

About 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene

7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene (PubChem CID 174014830) has the molecular formula C33H29BN2O and a molecular weight of 480.42 g/mol. Its IUPAC name is 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene.

Molecular Properties

Compound Name7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
PubChem CID174014830
Molecular FormulaC33H29BN2O
Molecular Weight480.42 g/mol
Exact Mass480.24
IUPAC Name7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
SMILESCc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3N1c3ccccc3Oc3cccc-2c31
InChIInChI=1S/C33H29BN2O/c1-20-18-22-21-10-8-15-28-30(21)36(25-13-4-5-14-27(25)37-28)34-24-12-9-11-23-31(24)35(26(19-20)29(22)34)33(3)17-7-6-16-32(23,33)2/h4-5,8-15,18-19H,6-7,16-17H2,1-3H3
InChIKeyBXDSQAOHHXOVRN-UHFFFAOYSA-N
XLogP7.08
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene with MolForge

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Related Compounds

17,27,27-trimethyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014827
16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
CID 174125213
16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
CID 174123393
17-methyl-27,27-diphenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174017831
27,27-dimethyl-17-phenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014839
4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
CID 166014677
5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
CID 166013316
17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene
CID 174125715
3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
CID 166014013
17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014868
16-tert-butyl-7,12,31,31-tetramethyl-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),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene
CID 174125123
7,12-dimethyl-N,N-diphenyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaen-16-amine
CID 174016926

Frequently Asked Questions

What is the IUPAC name of 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?
The IUPAC name of 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene (CID 174014830) is 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene.
What is the SMILES notation for 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?
The canonical SMILES for 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3N1c3ccccc3Oc3cccc-2c31.
What is the InChIKey of 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?
The InChIKey is BXDSQAOHHXOVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BN2O/c1-20-18-22-21-10-8-15-28-30(21)36(25-13-4-5-14-27(25)37-28)34-24-12-9-11-23-31(24)35(26(19-20)29(22)34)33(3)17-7-6-16-32(23,33)2/h4-5,8-15,18-19H,6-7,16-17H2,1-3H3.
What are the key properties of 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?
7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene has a molecular weight of 480.42 g/mol, XLogP of 7.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene is sourced from PubChem (CID 174014830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).