CID 158854993

C153H113B4BrCl2N5O2 — CID 158854993

IUPAC—
SMILESCC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(Br)cc21.Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[B][B][B].c1ccc(N(c2ccccc2)c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)cc2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C55H38N2.C37H24ClN.C25H14BrCl.C24H26BNO2.C12H11N.B3/c1-5-18-40(19-6-1)56(41-20-7-2-8-21-41)44-34-32-39(33-35-44)46-28-17-31-52-54(46)49-27-14-16-30-51(49)55(52)50-29-15-13-26-47(50)48-37-36-45(38-53(48)55)57(42-22-9-3-10-23-42)43-24-11-4-12-25-43;38-35-21-11-20-33-36(35)30-17-8-10-19-32(30)37(33)31-18-9-7-16-28(31)29-23-22-27(24-34(29)37)39(25-12-3-1-4-13-25)26-14-5-2-6-15-26;26-15-12-13-17-16-6-1-3-8-19(16)25(22(17)14-15)20-9-4-2-7-18(20)24-21(25)10-5-11-23(24)27;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h1-38H;1-24H;1-14H;5-18H,1-4H3;1-10,13H;
InChIKeyRQBFQOSIDXZYBX-UHFFFAOYSA-N
MW2247.68 g/mol
LogP39.98
Rot. Bonds16

About CID 158854993

CID 158854993 (PubChem CID 158854993) has the molecular formula C153H113B4BrCl2N5O2 and a molecular weight of 2247.68 g/mol.

Molecular Properties

Compound NameCID 158854993
PubChem CID158854993
Molecular FormulaC153H113B4BrCl2N5O2
Molecular Weight2247.68 g/mol
Exact Mass2244.78
IUPAC Name—
SMILESCC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(Br)cc21.Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[B][B][B].c1ccc(N(c2ccccc2)c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)cc2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C55H38N2.C37H24ClN.C25H14BrCl.C24H26BNO2.C12H11N.B3/c1-5-18-40(19-6-1)56(41-20-7-2-8-21-41)44-34-32-39(33-35-44)46-28-17-31-52-54(46)49-27-14-16-30-51(49)55(52)50-29-15-13-26-47(50)48-37-36-45(38-53(48)55)57(42-22-9-3-10-23-42)43-24-11-4-12-25-43;38-35-21-11-20-33-36(35)30-17-8-10-19-32(30)37(33)31-18-9-7-16-28(31)29-23-22-27(24-34(29)37)39(25-12-3-1-4-13-25)26-14-5-2-6-15-26;26-15-12-13-17-16-6-1-3-8-19(16)25(22(17)14-15)20-9-4-2-7-18(20)24-21(25)10-5-11-23(24)27;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h1-38H;1-24H;1-14H;5-18H,1-4H3;1-10,13H;
InChIKeyRQBFQOSIDXZYBX-UHFFFAOYSA-N
XLogP39.98
TPSA43.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms167
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002247.68
LogP ≤ 539.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 159161662
CID 159161662
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CID 153294243
2-bromo-9,9'-spirobi[fluorene];1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 162199805
N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 140917378
9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
CID 166590872
2-bromo-6,6,12,12-tetramethylindeno[1,2-b]fluorene;N,4-diphenylaniline;6,6,12,12-tetramethyl-N-phenyl-N-(4-phenylphenyl)indeno[1,2-b]fluoren-2-amine
CID 158074097
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 166825049
acetic acid;N-(4-bromophenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine;methane;palladium
CID 159743489
9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
CID 174022170
N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 146247477
N-(9,9-dimethylfluoren-2-yl)-4'-phenyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 164529192
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CID 129266899

Frequently Asked Questions

What is the IUPAC name of CID 158854993?
The IUPAC name of CID 158854993 (CID 158854993) is not available.
What is the SMILES notation for CID 158854993?
The canonical SMILES for CID 158854993 is CC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(Br)cc21.Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[B][B][B].c1ccc(N(c2ccccc2)c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)cc2)cc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of CID 158854993?
The InChIKey is RQBFQOSIDXZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2.C37H24ClN.C25H14BrCl.C24H26BNO2.C12H11N.B3/c1-5-18-40(19-6-1)56(41-20-7-2-8-21-41)44-34-32-39(33-35-44)46-28-17-31-52-54(46)49-27-14-16-30-51(49)55(52)50-29-15-13-26-47(50)48-37-36-45(38-53(48)55)57(42-22-9-3-10-23-42)43-24-11-4-12-25-43;38-35-21-11-20-33-36(35)30-17-8-10-19-32(30)37(33)31-18-9-7-16-28(31)29-23-22-27(24-34(29)37)39(25-12-3-1-4-13-25)26-14-5-2-6-15-26;26-15-12-13-17-16-6-1-3-8-19(16)25(22(17)14-15)20-9-4-2-7-18(20)24-21(25)10-5-11-23(24)27;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h1-38H;1-24H;1-14H;5-18H,1-4H3;1-10,13H;.
What are the key properties of CID 158854993?
CID 158854993 has a molecular weight of 2247.68 g/mol, XLogP of 39.98, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158854993 is sourced from PubChem (CID 158854993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).