3,11-diphenyl-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

C39H25BN2 — CID 171720851

IUPAC3,11-diphenyl-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
SMILESc1ccc(C2C3=C(c4ccccc42)N(c2ccccc2)c2ccc4c5ccccc5n5c4c2B3c2ccccc2-5)cc1
InChIInChI=1S/C39H25BN2/c1-3-13-25(14-4-1)35-28-18-7-8-19-29(28)39-37(35)40-31-20-10-12-22-33(31)42-32-21-11-9-17-27(32)30-23-24-34(36(40)38(30)42)41(39)26-15-5-2-6-16-26/h1-24,35H
InChIKeyQLIASPUVJDBTOA-UHFFFAOYSA-N
MW532.46 g/mol
LogP7.95
Rot. Bonds2

About 3,11-diphenyl-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

3,11-diphenyl-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 (PubChem CID 171720851) has the molecular formula C39H25BN2 and a molecular weight of 532.46 g/mol. Its IUPAC name is 3,11-diphenyl-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.

Molecular Properties

Compound Name3,11-diphenyl-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
PubChem CID171720851
Molecular FormulaC39H25BN2
Molecular Weight532.46 g/mol
Exact Mass532.21
IUPAC Name3,11-diphenyl-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
SMILESc1ccc(C2C3=C(c4ccccc42)N(c2ccccc2)c2ccc4c5ccccc5n5c4c2B3c2ccccc2-5)cc1
InChIInChI=1S/C39H25BN2/c1-3-13-25(14-4-1)35-28-18-7-8-19-29(28)39-37(35)40-31-20-10-12-22-33(31)42-32-21-11-9-17-27(32)30-23-24-34(36(40)38(30)42)41(39)26-15-5-2-6-16-26/h1-24,35H
InChIKeyQLIASPUVJDBTOA-UHFFFAOYSA-N
XLogP7.95
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,11-diphenyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene
CID 174121288
16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene
CID 170778673
5-phenyl-5,20,31-triaza-1-boraundecacyclo[22.13.2.12,13.04,12.06,11.014,19.021,38.025,30.031,39.032,37.020,40]tetraconta-2,4(12),6,8,10,13(40),14,16,18,21(38),22,24(39),25,27,29,32,34,36-octadecaene
CID 170519842
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
14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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
CID 165102543
22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene
CID 174025933
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
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
4-deuterio-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25,27,29-pentadecaene
CID 177271849
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

Frequently Asked Questions

What is the IUPAC name of 3,11-diphenyl-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?
The IUPAC name of 3,11-diphenyl-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 171720851) is 3,11-diphenyl-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.
What is the SMILES notation for 3,11-diphenyl-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?
The canonical SMILES for 3,11-diphenyl-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 is c1ccc(C2C3=C(c4ccccc42)N(c2ccccc2)c2ccc4c5ccccc5n5c4c2B3c2ccccc2-5)cc1.
What is the InChIKey of 3,11-diphenyl-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?
The InChIKey is QLIASPUVJDBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25BN2/c1-3-13-25(14-4-1)35-28-18-7-8-19-29(28)39-37(35)40-31-20-10-12-22-33(31)42-32-21-11-9-17-27(32)30-23-24-34(36(40)38(30)42)41(39)26-15-5-2-6-16-26/h1-24,35H.
What are the key properties of 3,11-diphenyl-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?
3,11-diphenyl-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 has a molecular weight of 532.46 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-diphenyl-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 is sourced from PubChem (CID 171720851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).