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

C32H19BN2O — CID 148705747

IUPAC11-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
SMILESc1ccc(N2c3cccc4c3B(c3c2oc2ccccc32)c2cccc3c5ccccc5n-4c23)cc1
InChIInChI=1S/C32H19BN2O/c1-2-10-20(11-3-1)34-26-17-9-18-27-30(26)33(29-23-13-5-7-19-28(23)36-32(29)34)24-15-8-14-22-21-12-4-6-16-25(21)35(27)31(22)24/h1-19H
InChIKeyNWFSZDXFQMZRDZ-UHFFFAOYSA-N
MW458.33 g/mol
LogP6.14
Rot. Bonds1

About 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

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 (PubChem CID 148705747) has the molecular formula C32H19BN2O and a molecular weight of 458.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID148705747
Molecular FormulaC32H19BN2O
Molecular Weight458.33 g/mol
Exact Mass458.16
IUPAC Name11-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
SMILESc1ccc(N2c3cccc4c3B(c3c2oc2ccccc32)c2cccc3c5ccccc5n-4c23)cc1
InChIInChI=1S/C32H19BN2O/c1-2-10-20(11-3-1)34-26-17-9-18-27-30(26)33(29-23-13-5-7-19-28(23)36-32(29)34)24-15-8-14-22-21-12-4-6-16-25(21)35(27)31(22)24/h1-19H
InChIKeyNWFSZDXFQMZRDZ-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-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 with MolForge

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Related Compounds

20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene
CID 167378192
11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)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 174020500
20,26-diphenyl-28-oxa-6,20,26-triaza-1-boradecacyclo[19.14.1.16,13.02,19.05,18.07,12.025,36.027,35.029,34.017,37]heptatriaconta-2(19),3,5(18),7,9,11,13(37),14,16,21(36),22,24,27(35),29,31,33-hexadecaene
CID 170535698
9,11-diphenyl-9,11,17-triaza-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 147056194
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
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
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
8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine
CID 162423724
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
19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene
CID 162423841
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2c3cccc4c3B(c3c2oc2ccccc32)c2cccc3c5ccccc5n-4c23)cc1.
What is the InChIKey of 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?
The InChIKey is NWFSZDXFQMZRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19BN2O/c1-2-10-20(11-3-1)34-26-17-9-18-27-30(26)33(29-23-13-5-7-19-28(23)36-32(29)34)24-15-8-14-22-21-12-4-6-16-25(21)35(27)31(22)24/h1-19H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 148705747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).