CID 157171128

C31H21B5N2P- — CID 157171128

IUPAC—
SMILES[B-]1B2B3B1P23(Nc1ccccc1)c1cc2c3ccccc3n3c2c2c1Cc1ccccc1B2c1ccccc1-3
InChIInChI=1S/C31H21B5N2P/c1-2-11-21(12-3-1)37-39(34-32-35(39)36(34)39)29-19-23-22-13-5-8-16-27(22)38-28-17-9-7-15-26(28)33-25-14-6-4-10-20(25)18-24(29)30(33)31(23)38/h1-17,19,37H,18H2/q-1
InChIKeyRWXQUCZORQOSPI-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.59
Rot. Bonds3

About CID 157171128

CID 157171128 (PubChem CID 157171128) has the molecular formula C31H21B5N2P- and a molecular weight of 506.56 g/mol.

Molecular Properties

Compound NameCID 157171128
PubChem CID157171128
Molecular FormulaC31H21B5N2P-
Molecular Weight506.56 g/mol
Exact Mass507.19
IUPAC Name—
SMILES[B-]1B2B3B1P23(Nc1ccccc1)c1cc2c3ccccc3n3c2c2c1Cc1ccccc1B2c1ccccc1-3
InChIInChI=1S/C31H21B5N2P/c1-2-11-21(12-3-1)37-39(34-32-35(39)36(34)39)29-19-23-22-13-5-8-16-27(22)38-28-17-9-7-15-26(28)33-25-14-6-4-10-20(25)18-24(29)30(33)31(23)38/h1-17,19,37H,18H2/q-1
InChIKeyRWXQUCZORQOSPI-UHFFFAOYSA-N
XLogP3.59
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 172522319
12-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681185
1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene
CID 174139020
CID 157262172
CID 157262172
11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681186
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-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159120964
1,23-diaza-10,38-diboratridecacyclo[28.14.2.15,9.110,18.02,26.04,24.011,16.027,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2(26),3,5,7,9(48),11,13,15,18(47),19,21,24,27(45),28,30(46),32,34,36,39,41,43-henicosaene
CID 174139025
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),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaen-15-yl(trimethyl)silane
CID 177271805
1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139030
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
1,5-diaza-25-boraundecacyclo[18.17.1.15,12.125,33.02,19.04,17.06,11.024,38.026,31.016,40.037,39]tetraconta-2,4(17),6,8,10,12(40),13,15,18,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139033

Frequently Asked Questions

What is the IUPAC name of CID 157171128?
The IUPAC name of CID 157171128 (CID 157171128) is not available.
What is the SMILES notation for CID 157171128?
The canonical SMILES for CID 157171128 is [B-]1B2B3B1P23(Nc1ccccc1)c1cc2c3ccccc3n3c2c2c1Cc1ccccc1B2c1ccccc1-3.
What is the InChIKey of CID 157171128?
The InChIKey is RWXQUCZORQOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21B5N2P/c1-2-11-21(12-3-1)37-39(34-32-35(39)36(34)39)29-19-23-22-13-5-8-16-27(22)38-28-17-9-7-15-26(28)33-25-14-6-4-10-20(25)18-24(29)30(33)31(23)38/h1-17,19,37H,18H2/q-1.
What are the key properties of CID 157171128?
CID 157171128 has a molecular weight of 506.56 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157171128 is sourced from PubChem (CID 157171128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).