CID 164528439

C45H36BNO5 — CID 164528439

IUPAC—
SMILES[B]C12CCC(O)(CC1)c1cc3c4c5c(cc6c7cc8c(cc7n(c3cc1C2=O)c64)C(=O)C1(O)CCC8(O)CC1)-c1cccc2cccc(c12)C5(C)C
InChIInChI=1S/C45H36BNO5/c1-41(2)30-8-4-6-22-5-3-7-23(35(22)30)25-17-26-24-18-31-28(40(49)45(52)15-13-44(31,51)14-16-45)21-33(24)47-34-20-27-32(19-29(34)36(37(25)41)38(26)47)43(50)11-9-42(46,10-12-43)39(27)48/h3-8,17-21,50-52H,9-16H2,1-2H3
InChIKeyGFPIXDLJDMCEEF-UHFFFAOYSA-N
MW681.60 g/mol
LogP8.27
Rot. Bonds

About CID 164528439

CID 164528439 (PubChem CID 164528439) has the molecular formula C45H36BNO5 and a molecular weight of 681.60 g/mol.

Molecular Properties

Compound NameCID 164528439
PubChem CID164528439
Molecular FormulaC45H36BNO5
Molecular Weight681.60 g/mol
Exact Mass681.27
IUPAC Name—
SMILES[B]C12CCC(O)(CC1)c1cc3c4c5c(cc6c7cc8c(cc7n(c3cc1C2=O)c64)C(=O)C1(O)CCC8(O)CC1)-c1cccc2cccc(c12)C5(C)C
InChIInChI=1S/C45H36BNO5/c1-41(2)30-8-4-6-22-5-3-7-23(35(22)30)25-17-26-24-18-31-28(40(49)45(52)15-13-44(31,51)14-16-45)21-33(24)47-34-20-27-32(19-29(34)36(37(25)41)38(26)47)43(50)11-9-42(46,10-12-43)39(27)48/h3-8,17-21,50-52H,9-16H2,1-2H3
InChIKeyGFPIXDLJDMCEEF-UHFFFAOYSA-N
XLogP8.27
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.60
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

26,26-dimethyl-1-azaheptadecacyclo[33.22.1.02,23.04,21.06,20.07,12.013,20.014,19.024,58.025,33.027,32.036,57.038,55.039,46.039,53.040,45.047,52]octapentaconta-2,4(21),7,9,11,14,16,18,22,24(58),25(33),27,29,31,34,36,38(55),40,42,44,47,49,51,56-tetracosaene-5,54-dione
CID 167125452
31,31-dimethyl-12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene
CID 171402792
17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene
CID 164528184
26,26-dimethyl-1-azaoctadecacyclo[37.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,62.025,37.027,36.029,34.040,61.042,59.043,50.044,49.050,57.051,56]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(62),25(37),27,29,31,33,35,38,40,42(59),44,46,48,51,53,55,60-hexacosaene-5,58-dione
CID 167125410
17,17-dimethyl-4,12-di(propan-2-yl)-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),18,20,22-dodecaene
CID 176726676
5,5,7,7,17,17,19,19,31,31,32,33,33-tridecamethyl-12-azaundecacyclo[21.17.1.124,32.02,11.04,9.012,41.013,22.015,20.025,30.034,39.040,42]dotetraconta-1(40),2,4(9),10,13,15(20),21,23(41),24(42),25,27,29,34,36,38-pentadecaene-8,16-dione
CID 164528325
17,17-dimethyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),18,20,22-dodecaene-5,11-dicarbonitrile
CID 164528712
17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one
CID 164527812
10-[9,9-dimethyl-7-(9-nonan-3-yl-9-octan-3-ylfluoren-2-yl)fluoren-2-yl]-7-(2-ethylhexyl)-1,20,23,33-tetramethyl-7-octan-3-yl-28-azaundecacyclo[31.2.2.220,23.15,28.02,31.04,29.06,14.08,13.017,27.019,25.016,38]tetraconta-2(31),3,5(38),6(14),8(13),9,11,15,17,19(25),26,29-dodecaene-24,32-dione
CID 167125459
4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene
CID 160674960
26,26-dimethyl-1-azaoctacyclo[14.13.1.02,7.08,30.010,15.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17,19(27),20,22,24,28-tetradecaene
CID 146376501
6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione
CID 164528369

Frequently Asked Questions

What is the IUPAC name of CID 164528439?
The IUPAC name of CID 164528439 (CID 164528439) is not available.
What is the SMILES notation for CID 164528439?
The canonical SMILES for CID 164528439 is [B]C12CCC(O)(CC1)c1cc3c4c5c(cc6c7cc8c(cc7n(c3cc1C2=O)c64)C(=O)C1(O)CCC8(O)CC1)-c1cccc2cccc(c12)C5(C)C.
What is the InChIKey of CID 164528439?
The InChIKey is GFPIXDLJDMCEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36BNO5/c1-41(2)30-8-4-6-22-5-3-7-23(35(22)30)25-17-26-24-18-31-28(40(49)45(52)15-13-44(31,51)14-16-45)21-33(24)47-34-20-27-32(19-29(34)36(37(25)41)38(26)47)43(50)11-9-42(46,10-12-43)39(27)48/h3-8,17-21,50-52H,9-16H2,1-2H3.
What are the key properties of CID 164528439?
CID 164528439 has a molecular weight of 681.60 g/mol, XLogP of 8.27, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164528439 is sourced from PubChem (CID 164528439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).