17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene

C36H23BN2 — CID 149260204

IUPAC17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
SMILESc1ccc(B2c3ccc(-n4c5ccccc5c5ccccc54)cc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C36H23BN2/c1-2-11-24(12-3-1)37-30-22-21-25(38-32-18-7-4-13-26(32)27-14-5-8-19-33(27)38)23-35(30)39-34-20-9-6-15-28(34)29-16-10-17-31(37)36(29)39/h1-23H
InChIKeyXPBVPTDHZUANKZ-UHFFFAOYSA-N
MW494.41 g/mol
LogP6.71
Rot. Bonds2

About 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene

17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene (PubChem CID 149260204) has the molecular formula C36H23BN2 and a molecular weight of 494.41 g/mol. Its IUPAC name is 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene.

Molecular Properties

Compound Name17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
PubChem CID149260204
Molecular FormulaC36H23BN2
Molecular Weight494.41 g/mol
Exact Mass494.20
IUPAC Name17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
SMILESc1ccc(B2c3ccc(-n4c5ccccc5c5ccccc54)cc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C36H23BN2/c1-2-11-24(12-3-1)37-30-22-21-25(38-32-18-7-4-13-26(32)27-14-5-8-19-33(27)38)23-35(30)39-34-20-9-6-15-28(34)29-16-10-17-31(37)36(29)39/h1-23H
InChIKeyXPBVPTDHZUANKZ-UHFFFAOYSA-N
XLogP6.71
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene with MolForge

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Related Compounds

18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 168811800
13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile
CID 159070535
5,13,21,29-tetraphenyl-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene
CID 169073341
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene
CID 169075639
5,27-di(carbazol-9-yl)-2,30-diphenyl-9,23-diaza-2,16,30-triboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31,33-pentadecaene
CID 167543166
3-methyl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-methyl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;10-methyl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 161373878
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
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
15,23-diphenyl-3,35-diaza-15,23-diboradodecacyclo[19.19.2.13,10.124,28.02,16.04,9.018,41.022,36.029,34.038,42.014,44.035,43]tetratetraconta-1,4,6,8,10,12,14(44),16,18(41),19,21(42),22(36),24(43),25,27,29,31,33,37,39-icosaene
CID 163981255

Frequently Asked Questions

What is the IUPAC name of 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene?
The IUPAC name of 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene (CID 149260204) is 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene.
What is the SMILES notation for 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene?
The canonical SMILES for 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene is c1ccc(B2c3ccc(-n4c5ccccc5c5ccccc54)cc3-n3c4ccccc4c4cccc2c43)cc1.
What is the InChIKey of 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene?
The InChIKey is XPBVPTDHZUANKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BN2/c1-2-11-24(12-3-1)37-30-22-21-25(38-32-18-7-4-13-26(32)27-14-5-8-19-33(27)38)23-35(30)39-34-20-9-6-15-28(34)29-16-10-17-31(37)36(29)39/h1-23H.
What are the key properties of 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene?
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene has a molecular weight of 494.41 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene is sourced from PubChem (CID 149260204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).