11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene

C32H19BN2O — CID 147780516

IUPAC11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
SMILESc1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3ccccc3-5)c3oc4ccccc4c32)cc1
InChIInChI=1S/C32H19BN2O/c1-2-10-20(11-3-1)34-27-19-18-22-21-12-4-7-15-25(21)35-26-16-8-6-14-24(26)33(29(27)30(22)35)32-31(34)23-13-5-9-17-28(23)36-32/h1-19H
InChIKeyHHRVOADXCHHBKD-UHFFFAOYSA-N
MW458.33 g/mol
LogP6.14
Rot. Bonds1

About 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene

11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene (PubChem CID 147780516) has the molecular formula C32H19BN2O and a molecular weight of 458.33 g/mol. Its IUPAC name is 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene.

Molecular Properties

Compound Name11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
PubChem CID147780516
Molecular FormulaC32H19BN2O
Molecular Weight458.33 g/mol
Exact Mass458.16
IUPAC Name11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
SMILESc1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3ccccc3-5)c3oc4ccccc4c32)cc1
InChIInChI=1S/C32H19BN2O/c1-2-10-20(11-3-1)34-27-19-18-22-21-12-4-7-15-25(21)35-26-16-8-6-14-24(26)33(29(27)30(22)35)32-31(34)23-13-5-9-17-28(23)36-32/h1-19H
InChIKeyHHRVOADXCHHBKD-UHFFFAOYSA-N
XLogP6.14
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene 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

22-phenyl-9,30-dioxa-11,22-diaza-1-boranonacyclo[16.13.2.02,10.03,8.011,33.012,17.021,32.023,31.024,29]tritriaconta-2(10),3,5,7,12,14,16,18(33),19,21(32),23(31),24,26,28-tetradecaene
CID 161198326
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene
CID 177279120
3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene
CID 177278960
18,23-dioxa-8,32-diaza-25-boradodecacyclo[37.3.1.02,7.08,42.09,24.010,22.011,19.012,17.025,41.026,31.032,40.033,38]tritetraconta-1(42),2,4,6,9(24),10(22),11(19),12,14,16,20,26,28,30,33,35,37,39(43),40-nonadecaene
CID 168794506
11-phenyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
CID 148705747
30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 177260251
3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene
CID 174036250
17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
CID 158530465
3,11-diphenyl-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
CID 171720851
15,18,21,25,28,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 164791896
5-phenyl-5,20,31-triaza-1-boraundecacyclo[22.13.2.12,13.04,12.06,11.014,19.021,38.025,30.031,39.032,37.020,40]tetraconta-2,4(12),6,8,10,13(40),14,16,18,21(38),22,24(39),25,27,29,32,34,36-octadecaene
CID 170519842

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene?
The IUPAC name of 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene (CID 147780516) is 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene.
What is the SMILES notation for 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene?
The canonical SMILES for 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene is c1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3ccccc3-5)c3oc4ccccc4c32)cc1.
What is the InChIKey of 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene?
The InChIKey is HHRVOADXCHHBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19BN2O/c1-2-10-20(11-3-1)34-27-19-18-22-21-12-4-7-15-25(21)35-26-16-8-6-14-24(26)33(29(27)30(22)35)32-31(34)23-13-5-9-17-28(23)36-32/h1-19H.
What are the key properties of 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene?
11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene has a molecular weight of 458.33 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene is sourced from PubChem (CID 147780516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).