CID 157152933

C159H123B2Br2N2O2S — CID 157152933

IUPAC—
SMILESBrc1ccccc1.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(-c2ccc4c5ccccc5c5ccccc5c4c2)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(Br)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccccc1-3.CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4n(-c4ccccc4)c3cc21.[B]=NS
InChIInChI=1S/C45H31N.C40H28.C24H23BO2.C22H17Br.C22H18.C6H5Br.BHNS/c1-45(2)41-19-11-10-18-36(41)38-26-40-39-25-29(21-23-43(39)46(44(40)27-42(38)45)30-12-4-3-5-13-30)28-20-22-35-33-16-7-6-14-31(33)32-15-8-9-17-34(32)37(35)24-28;1-40(2)38-14-8-7-13-33(38)37-23-35-27(22-39(37)40)19-26-16-15-24(20-34(26)35)25-17-18-32-30-11-4-3-9-28(30)29-10-5-6-12-31(29)36(32)21-25;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-22(2)20-6-4-3-5-16(20)19-12-18-14(10-21(19)22)9-13-7-8-15(23)11-17(13)18;1-22(2)20-10-6-5-9-17(20)19-13-18-15(12-21(19)22)11-14-7-3-4-8-16(14)18;7-6-4-2-1-3-5-6;1-2-3/h3-27H,1-2H3;3-18,20-23H,19H2,1-2H3;5-15H,1-4H3;3-8,10-12H,9H2,1-2H3;3-10,12-13H,11H2,1-2H3;1-5H;3H
InChIKeyBXONOQZVVZHPBP-UHFFFAOYSA-N
MW2307.24 g/mol
LogP42.88
Rot. Bonds4

About CID 157152933

CID 157152933 (PubChem CID 157152933) has the molecular formula C159H123B2Br2N2O2S and a molecular weight of 2307.24 g/mol.

Molecular Properties

Compound NameCID 157152933
PubChem CID157152933
Molecular FormulaC159H123B2Br2N2O2S
Molecular Weight2307.24 g/mol
Exact Mass2303.79
IUPAC Name—
SMILESBrc1ccccc1.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(-c2ccc4c5ccccc5c5ccccc5c4c2)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(Br)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccccc1-3.CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4n(-c4ccccc4)c3cc21.[B]=NS
InChIInChI=1S/C45H31N.C40H28.C24H23BO2.C22H17Br.C22H18.C6H5Br.BHNS/c1-45(2)41-19-11-10-18-36(41)38-26-40-39-25-29(21-23-43(39)46(44(40)27-42(38)45)30-12-4-3-5-13-30)28-20-22-35-33-16-7-6-14-31(33)32-15-8-9-17-34(32)37(35)24-28;1-40(2)38-14-8-7-13-33(38)37-23-35-27(22-39(37)40)19-26-16-15-24(20-34(26)35)25-17-18-32-30-11-4-3-9-28(30)29-10-5-6-12-31(29)36(32)21-25;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-22(2)20-6-4-3-5-16(20)19-12-18-14(10-21(19)22)9-13-7-8-15(23)11-17(13)18;1-22(2)20-10-6-5-9-17(20)19-13-18-15(12-21(19)22)11-14-7-3-4-8-16(14)18;7-6-4-2-1-3-5-6;1-2-3/h3-27H,1-2H3;3-18,20-23H,19H2,1-2H3;5-15H,1-4H3;3-8,10-12H,9H2,1-2H3;3-10,12-13H,11H2,1-2H3;1-5H;3H
InChIKeyBXONOQZVVZHPBP-UHFFFAOYSA-N
XLogP42.88
TPSA35.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002307.24
LogP ≤ 542.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157152933?
The IUPAC name of CID 157152933 (CID 157152933) is not available.
What is the SMILES notation for CID 157152933?
The canonical SMILES for CID 157152933 is Brc1ccccc1.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(-c2ccc4c5ccccc5c5ccccc5c4c2)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(Br)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccccc1-3.CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4n(-c4ccccc4)c3cc21.[B]=NS.
What is the InChIKey of CID 157152933?
The InChIKey is BXONOQZVVZHPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N.C40H28.C24H23BO2.C22H17Br.C22H18.C6H5Br.BHNS/c1-45(2)41-19-11-10-18-36(41)38-26-40-39-25-29(21-23-43(39)46(44(40)27-42(38)45)30-12-4-3-5-13-30)28-20-22-35-33-16-7-6-14-31(33)32-15-8-9-17-34(32)37(35)24-28;1-40(2)38-14-8-7-13-33(38)37-23-35-27(22-39(37)40)19-26-16-15-24(20-34(26)35)25-17-18-32-30-11-4-3-9-28(30)29-10-5-6-12-31(29)36(32)21-25;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-22(2)20-6-4-3-5-16(20)19-12-18-14(10-21(19)22)9-13-7-8-15(23)11-17(13)18;1-22(2)20-10-6-5-9-17(20)19-13-18-15(12-21(19)22)11-14-7-3-4-8-16(14)18;7-6-4-2-1-3-5-6;1-2-3/h3-27H,1-2H3;3-18,20-23H,19H2,1-2H3;5-15H,1-4H3;3-8,10-12H,9H2,1-2H3;3-10,12-13H,11H2,1-2H3;1-5H;3H.
What are the key properties of CID 157152933?
CID 157152933 has a molecular weight of 2307.24 g/mol, XLogP of 42.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157152933 is sourced from PubChem (CID 157152933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).