22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene

C31H20BN3O — CID 168795812

IUPAC22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene
SMILESc1ccc(N2c3ccccc3B3c4c2ccc2c5ccccc5n(c42)C2Oc4cnccc4C32)cc1
InChIInChI=1S/C31H20BN3O/c1-2-8-19(9-3-1)34-25-13-7-5-11-23(25)32-28-22-16-17-33-18-27(22)36-31(28)35-24-12-6-4-10-20(24)21-14-15-26(34)29(32)30(21)35/h1-18,28,31H
InChIKeyLUQQKAUIPDZPHJ-UHFFFAOYSA-N
MW461.33 g/mol
LogP5.81
Rot. Bonds1

About 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene

22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene (PubChem CID 168795812) has the molecular formula C31H20BN3O and a molecular weight of 461.33 g/mol. Its IUPAC name is 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene.

Molecular Properties

Compound Name22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene
PubChem CID168795812
Molecular FormulaC31H20BN3O
Molecular Weight461.33 g/mol
Exact Mass461.17
IUPAC Name22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene
SMILESc1ccc(N2c3ccccc3B3c4c2ccc2c5ccccc5n(c42)C2Oc4cnccc4C32)cc1
InChIInChI=1S/C31H20BN3O/c1-2-8-19(9-3-1)34-25-13-7-5-11-23(25)32-28-22-16-17-33-18-27(22)36-31(28)35-24-12-6-4-10-20(24)21-14-15-26(34)29(32)30(21)35/h1-18,28,31H
InChIKeyLUQQKAUIPDZPHJ-UHFFFAOYSA-N
XLogP5.81
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene with MolForge

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Related Compounds

22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene
CID 168795882
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
8,14-diphenyl-3,19-bis(9-phenylcarbazol-1-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 153317361
24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene
CID 156680741
11-(4-phenylphenyl)-12-pyridin-3-ylindolo[2,3-a]carbazole
CID 126731374
11-(9-phenylcarbazol-1-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 164936300
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
11-phenylpyrido[3,4-a]carbazole
CID 118403040
8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
CID 164766598
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
12-[4-(10-phenylphenazin-5-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 118442312
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

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene?
The IUPAC name of 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene (CID 168795812) is 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene.
What is the SMILES notation for 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene?
The canonical SMILES for 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene is c1ccc(N2c3ccccc3B3c4c2ccc2c5ccccc5n(c42)C2Oc4cnccc4C32)cc1.
What is the InChIKey of 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene?
The InChIKey is LUQQKAUIPDZPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN3O/c1-2-8-19(9-3-1)34-25-13-7-5-11-23(25)32-28-22-16-17-33-18-27(22)36-31(28)35-24-12-6-4-10-20(24)21-14-15-26(34)29(32)30(21)35/h1-18,28,31H.
What are the key properties of 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene?
22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene has a molecular weight of 461.33 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-dodecaene is sourced from PubChem (CID 168795812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).