CID 157221354

C220H136BBrO2 — CID 157221354

IUPAC—
SMILESBrc1ccc2c3c(-c4ccccc4)c4cc5c6ccccc6c6cccc(c4c(-c4ccccc4)c3c3cccc1c23)c65.C.C.CC1(C)OB(c2ccc3c4c(cccc24)-c2ccccc2-3)OC1(C)C.[2H][2H].c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8c(ccc(c23)c86)-c2ccccc2-7)c54)cc1.c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8c(ccc(c23)c86)-c2ccccc2-7)c54)cc1.c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8ccc9c%10c(ccc(c%11ccc(c23)c6c%117)c%108)-c2ccccc2-9)c54)cc1
InChIInChI=1S/C58H30.2C48H26.C42H23Br.C22H21BO2.2CH4.H2/c1-3-12-31(13-4-1)49-48-30-47-36-19-10-9-18-35(36)37-20-11-21-44(51(37)47)56(48)50(32-14-5-2-6-15-32)58-46-29-27-43-41-25-23-39-34-17-8-7-16-33(34)38-22-24-40(53(41)52(38)39)42-26-28-45(57(49)58)55(46)54(42)43;2*1-3-12-27(13-4-1)41-40-26-39-32-19-10-9-18-31(32)33-20-11-21-36(43(33)39)46(40)42(28-14-5-2-6-15-28)48-38-25-23-35-30-17-8-7-16-29(30)34-22-24-37(47(41)48)45(38)44(34)35;43-35-22-21-32-39-29(35)18-10-20-31(39)42-37(25-13-5-2-6-14-25)40-30-19-9-17-28-26-15-7-8-16-27(26)33(38(28)30)23-34(40)36(41(32)42)24-11-3-1-4-12-24;1-21(2)22(3,4)25-23(24-21)19-13-12-17-15-9-6-5-8-14(15)16-10-7-11-18(19)20(16)17;;;/h1-30H;2*1-26H;1-23H;5-13H,1-4H3;2*1H4;1H/i;;;;;;;1+1D
InChIKeyATAKGRZYMLJCOT-FNASUAHHSA-N
MW2904.23 g/mol
LogP62.78
Rot. Bonds9

About CID 157221354

CID 157221354 (PubChem CID 157221354) has the molecular formula C220H136BBrO2 and a molecular weight of 2904.23 g/mol.

Molecular Properties

Compound NameCID 157221354
PubChem CID157221354
Molecular FormulaC220H136BBrO2
Molecular Weight2904.23 g/mol
Exact Mass2900.99
IUPAC Name—
SMILESBrc1ccc2c3c(-c4ccccc4)c4cc5c6ccccc6c6cccc(c4c(-c4ccccc4)c3c3cccc1c23)c65.C.C.CC1(C)OB(c2ccc3c4c(cccc24)-c2ccccc2-3)OC1(C)C.[2H][2H].c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8c(ccc(c23)c86)-c2ccccc2-7)c54)cc1.c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8c(ccc(c23)c86)-c2ccccc2-7)c54)cc1.c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8ccc9c%10c(ccc(c%11ccc(c23)c6c%117)c%108)-c2ccccc2-9)c54)cc1
InChIInChI=1S/C58H30.2C48H26.C42H23Br.C22H21BO2.2CH4.H2/c1-3-12-31(13-4-1)49-48-30-47-36-19-10-9-18-35(36)37-20-11-21-44(51(37)47)56(48)50(32-14-5-2-6-15-32)58-46-29-27-43-41-25-23-39-34-17-8-7-16-33(34)38-22-24-40(53(41)52(38)39)42-26-28-45(57(49)58)55(46)54(42)43;2*1-3-12-27(13-4-1)41-40-26-39-32-19-10-9-18-31(32)33-20-11-21-36(43(33)39)46(40)42(28-14-5-2-6-15-28)48-38-25-23-35-30-17-8-7-16-29(30)34-22-24-37(47(41)48)45(38)44(34)35;43-35-22-21-32-39-29(35)18-10-20-31(39)42-37(25-13-5-2-6-14-25)40-30-19-9-17-28-26-15-7-8-16-27(26)33(38(28)30)23-34(40)36(41(32)42)24-11-3-1-4-12-24;1-21(2)22(3,4)25-23(24-21)19-13-12-17-15-9-6-5-8-14(15)16-10-7-11-18(19)20(16)17;;;/h1-30H;2*1-26H;1-23H;5-13H,1-4H3;2*1H4;1H/i;;;;;;;1+1D
InChIKeyATAKGRZYMLJCOT-FNASUAHHSA-N
XLogP62.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms224
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002904.23
LogP ≤ 562.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride
CID 158152725
3,19-bis(4-phenylphenyl)tridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene
CID 159461885
3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157324586
32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 88859556
5-bromoacenaphthylene;bis(3-bromo-7,12-diphenylbenzo[k]fluoranthene);1,3-diphenyl-2-benzofuran;2-fluoranthen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;palladium;tetrakis(triphenylphosphane)
CID 159746379
4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702
3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
CID 142318881
23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene
CID 89417310
3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene
CID 123503863
8-(2,6-dimethylphenyl)-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21,23,25(33),26,28,30-heptadecaene
CID 123301844
27,27-dimethyl-3,19-diphenyldecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene
CID 155635505
10-(2,6-dimethylfluoranthen-3-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 58068182

Frequently Asked Questions

What is the IUPAC name of CID 157221354?
The IUPAC name of CID 157221354 (CID 157221354) is not available.
What is the SMILES notation for CID 157221354?
The canonical SMILES for CID 157221354 is Brc1ccc2c3c(-c4ccccc4)c4cc5c6ccccc6c6cccc(c4c(-c4ccccc4)c3c3cccc1c23)c65.C.C.CC1(C)OB(c2ccc3c4c(cccc24)-c2ccccc2-3)OC1(C)C.[2H][2H].c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8c(ccc(c23)c86)-c2ccccc2-7)c54)cc1.c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8c(ccc(c23)c86)-c2ccccc2-7)c54)cc1.c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6ccc7c8ccc9c%10c(ccc(c%11ccc(c23)c6c%117)c%108)-c2ccccc2-9)c54)cc1.
What is the InChIKey of CID 157221354?
The InChIKey is ATAKGRZYMLJCOT-FNASUAHHSA-N. The full InChI is InChI=1S/C58H30.2C48H26.C42H23Br.C22H21BO2.2CH4.H2/c1-3-12-31(13-4-1)49-48-30-47-36-19-10-9-18-35(36)37-20-11-21-44(51(37)47)56(48)50(32-14-5-2-6-15-32)58-46-29-27-43-41-25-23-39-34-17-8-7-16-33(34)38-22-24-40(53(41)52(38)39)42-26-28-45(57(49)58)55(46)54(42)43;2*1-3-12-27(13-4-1)41-40-26-39-32-19-10-9-18-31(32)33-20-11-21-36(43(33)39)46(40)42(28-14-5-2-6-15-28)48-38-25-23-35-30-17-8-7-16-29(30)34-22-24-37(47(41)48)45(38)44(34)35;43-35-22-21-32-39-29(35)18-10-20-31(39)42-37(25-13-5-2-6-14-25)40-30-19-9-17-28-26-15-7-8-16-27(26)33(38(28)30)23-34(40)36(41(32)42)24-11-3-1-4-12-24;1-21(2)22(3,4)25-23(24-21)19-13-12-17-15-9-6-5-8-14(15)16-10-7-11-18(19)20(16)17;;;/h1-30H;2*1-26H;1-23H;5-13H,1-4H3;2*1H4;1H/i;;;;;;;1+1D.
What are the key properties of CID 157221354?
CID 157221354 has a molecular weight of 2904.23 g/mol, XLogP of 62.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157221354 is sourced from PubChem (CID 157221354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).