CID 162739401

C54H24B2N4S5 — CID 162739401

IUPAC—
SMILESc1cc2c3c(c1)Sc1c4c(cc5ccccc15)B1c5sc6c7c5N(c5ccccc5N7c5ccc7c8c5B6c5cc6ccccc6c6c5N8c5c(cccc5S6)S7)c5ccc(c(c51)N34)S2
InChIInChI=1S/C54H24B2N4S5/c1-3-11-27-25(9-1)23-29-43-51(27)63-37-17-7-15-35-45(37)59(43)47-39(61-35)21-19-33-41(47)55(29)53-49-50-54(65-53)56-30-24-26-10-2-4-12-28(26)52-44(30)60-46-36(16-8-18-38(46)64-52)62-40-22-20-34(42(56)48(40)60)58(50)32-14-6-5-13-31(32)57(33)49/h1-24H
InChIKeyZEGPGOCOBMLJGL-UHFFFAOYSA-N
MW910.77 g/mol
LogP12.39
Rot. Bonds

About CID 162739401

CID 162739401 (PubChem CID 162739401) has the molecular formula C54H24B2N4S5 and a molecular weight of 910.77 g/mol.

Molecular Properties

Compound NameCID 162739401
PubChem CID162739401
Molecular FormulaC54H24B2N4S5
Molecular Weight910.77 g/mol
Exact Mass910.08
IUPAC Name—
SMILESc1cc2c3c(c1)Sc1c4c(cc5ccccc15)B1c5sc6c7c5N(c5ccccc5N7c5ccc7c8c5B6c5cc6ccccc6c6c5N8c5c(cccc5S6)S7)c5ccc(c(c51)N34)S2
InChIInChI=1S/C54H24B2N4S5/c1-3-11-27-25(9-1)23-29-43-51(27)63-37-17-7-15-35-45(37)59(43)47-39(61-35)21-19-33-41(47)55(29)53-49-50-54(65-53)56-30-24-26-10-2-4-12-28(26)52-44(30)60-46-36(16-8-18-38(46)64-52)62-40-22-20-34(42(56)48(40)60)58(50)32-14-6-5-13-31(32)57(33)49/h1-24H
InChIKeyZEGPGOCOBMLJGL-UHFFFAOYSA-N
XLogP12.39
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.77
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9,47-diphenyl-20,37,55-trithia-13,25,32,44-tetraza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene
CID 174141316
24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene
CID 174141318
9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
CID 162739406
2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene
CID 174141351
11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene
CID 153454482
36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene
CID 170544367
17-phenyl-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 123566571
4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736945
15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803556
19-phenyl-22-(3-phenylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 174275780
29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene
CID 168794394
14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene
CID 170666736

Frequently Asked Questions

What is the IUPAC name of CID 162739401?
The IUPAC name of CID 162739401 (CID 162739401) is not available.
What is the SMILES notation for CID 162739401?
The canonical SMILES for CID 162739401 is c1cc2c3c(c1)Sc1c4c(cc5ccccc15)B1c5sc6c7c5N(c5ccccc5N7c5ccc7c8c5B6c5cc6ccccc6c6c5N8c5c(cccc5S6)S7)c5ccc(c(c51)N34)S2.
What is the InChIKey of CID 162739401?
The InChIKey is ZEGPGOCOBMLJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H24B2N4S5/c1-3-11-27-25(9-1)23-29-43-51(27)63-37-17-7-15-35-45(37)59(43)47-39(61-35)21-19-33-41(47)55(29)53-49-50-54(65-53)56-30-24-26-10-2-4-12-28(26)52-44(30)60-46-36(16-8-18-38(46)64-52)62-40-22-20-34(42(56)48(40)60)58(50)32-14-6-5-13-31(32)57(33)49/h1-24H.
What are the key properties of CID 162739401?
CID 162739401 has a molecular weight of 910.77 g/mol, XLogP of 12.39, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162739401 is sourced from PubChem (CID 162739401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).