17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene

C32H18BNO3 — CID 171470488

IUPAC17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene
SMILESc1ccc(N2c3cccc4c3B(c3oc5c(ccc6ccccc65)c32)c2c(oc3ccccc23)O4)cc1
InChIInChI=1S/C32H18BNO3/c1-2-10-20(11-3-1)34-24-14-8-16-26-28(24)33(27-22-13-6-7-15-25(22)35-32(27)36-26)31-29(34)23-18-17-19-9-4-5-12-21(19)30(23)37-31/h1-18H
InChIKeyLBZYUPWFDJLMQX-UHFFFAOYSA-N
MW475.31 g/mol
LogP6.74
Rot. Bonds1

About 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene

17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene (PubChem CID 171470488) has the molecular formula C32H18BNO3 and a molecular weight of 475.31 g/mol. Its IUPAC name is 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene
PubChem CID171470488
Molecular FormulaC32H18BNO3
Molecular Weight475.31 g/mol
Exact Mass475.14
IUPAC Name17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene
SMILESc1ccc(N2c3cccc4c3B(c3oc5c(ccc6ccccc65)c32)c2c(oc3ccccc23)O4)cc1
InChIInChI=1S/C32H18BNO3/c1-2-10-20(11-3-1)34-24-14-8-16-26-28(24)33(27-22-13-6-7-15-25(22)35-32(27)36-26)31-29(34)23-18-17-19-9-4-5-12-21(19)30(23)37-31/h1-18H
InChIKeyLBZYUPWFDJLMQX-UHFFFAOYSA-N
XLogP6.74
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.31
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene with MolForge

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Related Compounds

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
15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803572
18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene
CID 168794412
11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene
CID 160997119
18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
CID 163966760
11,17-bis(1-phenylnaphthalen-2-yl)-9,25-dioxa-11,17-diaza-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 171728972
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
8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317348
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
15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene
CID 164791863
18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene
CID 169045978
28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene
CID 164735595

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene?
The IUPAC name of 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene (CID 171470488) is 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene?
The canonical SMILES for 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene is c1ccc(N2c3cccc4c3B(c3oc5c(ccc6ccccc65)c32)c2c(oc3ccccc23)O4)cc1.
What is the InChIKey of 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene?
The InChIKey is LBZYUPWFDJLMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18BNO3/c1-2-10-20(11-3-1)34-24-14-8-16-26-28(24)33(27-22-13-6-7-15-25(22)35-32(27)36-26)31-29(34)23-18-17-19-9-4-5-12-21(19)30(23)37-31/h1-18H.
What are the key properties of 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene?
17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene has a molecular weight of 475.31 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 171470488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).