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

C34H19BN2O2 — CID 161198326

IUPAC22-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
SMILESc1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3oc4ccccc4c32)c2c-5oc3ccccc23)cc1
InChIInChI=1S/C34H19BN2O2/c1-2-10-20(11-3-1)36-26-19-18-22-21-12-4-7-15-25(21)37-31(22)30(26)35(29-23-13-5-8-16-27(23)39-34(29)37)33-32(36)24-14-6-9-17-28(24)38-33/h1-19H
InChIKeyMUSYQWCDNPEAQM-UHFFFAOYSA-N
MW498.35 g/mol
LogP6.89
Rot. Bonds1

About 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

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 (PubChem CID 161198326) has the molecular formula C34H19BN2O2 and a molecular weight of 498.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-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
PubChem CID161198326
Molecular FormulaC34H19BN2O2
Molecular Weight498.35 g/mol
Exact Mass498.15
IUPAC Name22-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
SMILESc1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3oc4ccccc4c32)c2c-5oc3ccccc23)cc1
InChIInChI=1S/C34H19BN2O2/c1-2-10-20(11-3-1)36-26-19-18-22-21-12-4-7-15-25(21)37-31(22)30(26)35(29-23-13-5-8-16-27(23)39-34(29)37)33-32(36)24-14-6-9-17-28(24)38-33/h1-19H
InChIKeyMUSYQWCDNPEAQM-UHFFFAOYSA-N
XLogP6.89
TPSA34.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene
CID 161465446
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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3oc4ccccc4c32)c2c-5oc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is MUSYQWCDNPEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19BN2O2/c1-2-10-20(11-3-1)36-26-19-18-22-21-12-4-7-15-25(21)37-31(22)30(26)35(29-23-13-5-8-16-27(23)39-34(29)37)33-32(36)24-14-6-9-17-28(24)38-33/h1-19H.
What are the key properties of 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?
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 has a molecular weight of 498.35 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161198326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).