CID 158053891

C115H89BBr2Cl5N8O14S13 — CID 158053891

IUPAC—
SMILESBrc1cccs1.CCCCN1C(=O)c2c(-c3ccc(-c4cc5c(s4)C(=O)N(c4c(C)cc(C)c(Cl)c4C)C5=O)s3)sc(-c3ccc(-c4cc5c(s4)C(=O)N(c4c(C)cc(C)c(Cl)c4C)C5=O)s3)c2C1=O.CCCCN1C(=O)c2cscc2C1=O.Cc1cc(C)c(N2C(=O)c3cc(-c4ccc(Br)s4)sc3C2=O)c(C)c1Cl.Cc1cc(C)c(N2C(=O)c3cc(-c4cccs4)sc3C2=O)c(C)c1Cl.Cc1cc(C)c(N2C(=O)c3ccsc3C2=O)c(C)c1Cl.[B]=NS
InChIInChI=1S/C48H35Cl2N3O6S5.C19H13BrClNO2S2.C19H14ClNO2S2.C15H12ClNO2S.C10H11NO2S.C4H3BrS.BHNS/c1-8-9-14-51-45(56)33-34(46(51)57)42(30-13-11-28(61-30)32-18-26-40(63-32)48(59)53(44(26)55)38-22(5)16-20(3)36(50)24(38)7)64-41(33)29-12-10-27(60-29)31-17-25-39(62-31)47(58)52(43(25)54)37-21(4)15-19(2)35(49)23(37)6;1-8-6-9(2)16(10(3)15(8)21)22-18(23)11-7-13(26-17(11)19(22)24)12-4-5-14(20)25-12;1-9-7-10(2)16(11(3)15(9)20)21-18(22)12-8-14(13-5-4-6-24-13)25-17(12)19(21)23;1-7-6-8(2)12(9(3)11(7)16)17-14(18)10-4-5-20-13(10)15(17)19;1-2-3-4-11-9(12)7-5-14-6-8(7)10(11)13;5-4-2-1-3-6-4;1-2-3/h10-13,15-18H,8-9,14H2,1-7H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;5-6H,2-4H2,1H3;1-3H;3H
InChIKeyIXLIRUKTXJSPRB-UHFFFAOYSA-N
MW2571.77 g/mol
LogP35.26
Rot. Bonds17

About CID 158053891

CID 158053891 (PubChem CID 158053891) has the molecular formula C115H89BBr2Cl5N8O14S13 and a molecular weight of 2571.77 g/mol.

Molecular Properties

Compound NameCID 158053891
PubChem CID158053891
Molecular FormulaC115H89BBr2Cl5N8O14S13
Molecular Weight2571.77 g/mol
Exact Mass2564.98
IUPAC Name—
SMILESBrc1cccs1.CCCCN1C(=O)c2c(-c3ccc(-c4cc5c(s4)C(=O)N(c4c(C)cc(C)c(Cl)c4C)C5=O)s3)sc(-c3ccc(-c4cc5c(s4)C(=O)N(c4c(C)cc(C)c(Cl)c4C)C5=O)s3)c2C1=O.CCCCN1C(=O)c2cscc2C1=O.Cc1cc(C)c(N2C(=O)c3cc(-c4ccc(Br)s4)sc3C2=O)c(C)c1Cl.Cc1cc(C)c(N2C(=O)c3cc(-c4cccs4)sc3C2=O)c(C)c1Cl.Cc1cc(C)c(N2C(=O)c3ccsc3C2=O)c(C)c1Cl.[B]=NS
InChIInChI=1S/C48H35Cl2N3O6S5.C19H13BrClNO2S2.C19H14ClNO2S2.C15H12ClNO2S.C10H11NO2S.C4H3BrS.BHNS/c1-8-9-14-51-45(56)33-34(46(51)57)42(30-13-11-28(61-30)32-18-26-40(63-32)48(59)53(44(26)55)38-22(5)16-20(3)36(50)24(38)7)64-41(33)29-12-10-27(60-29)31-17-25-39(62-31)47(58)52(43(25)54)37-21(4)15-19(2)35(49)23(37)6;1-8-6-9(2)16(10(3)15(8)21)22-18(23)11-7-13(26-17(11)19(22)24)12-4-5-14(20)25-12;1-9-7-10(2)16(11(3)15(9)20)21-18(22)12-8-14(13-5-4-6-24-13)25-17(12)19(21)23;1-7-6-8(2)12(9(3)11(7)16)17-14(18)10-4-5-20-13(10)15(17)19;1-2-3-4-11-9(12)7-5-14-6-8(7)10(11)13;5-4-2-1-3-6-4;1-2-3/h10-13,15-18H,8-9,14H2,1-7H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;5-6H,2-4H2,1H3;1-3H;3H
InChIKeyIXLIRUKTXJSPRB-UHFFFAOYSA-N
XLogP35.26
TPSA274.02 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002571.77
LogP ≤ 535.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158053891?
The IUPAC name of CID 158053891 (CID 158053891) is not available.
What is the SMILES notation for CID 158053891?
The canonical SMILES for CID 158053891 is Brc1cccs1.CCCCN1C(=O)c2c(-c3ccc(-c4cc5c(s4)C(=O)N(c4c(C)cc(C)c(Cl)c4C)C5=O)s3)sc(-c3ccc(-c4cc5c(s4)C(=O)N(c4c(C)cc(C)c(Cl)c4C)C5=O)s3)c2C1=O.CCCCN1C(=O)c2cscc2C1=O.Cc1cc(C)c(N2C(=O)c3cc(-c4ccc(Br)s4)sc3C2=O)c(C)c1Cl.Cc1cc(C)c(N2C(=O)c3cc(-c4cccs4)sc3C2=O)c(C)c1Cl.Cc1cc(C)c(N2C(=O)c3ccsc3C2=O)c(C)c1Cl.[B]=NS.
What is the InChIKey of CID 158053891?
The InChIKey is IXLIRUKTXJSPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35Cl2N3O6S5.C19H13BrClNO2S2.C19H14ClNO2S2.C15H12ClNO2S.C10H11NO2S.C4H3BrS.BHNS/c1-8-9-14-51-45(56)33-34(46(51)57)42(30-13-11-28(61-30)32-18-26-40(63-32)48(59)53(44(26)55)38-22(5)16-20(3)36(50)24(38)7)64-41(33)29-12-10-27(60-29)31-17-25-39(62-31)47(58)52(43(25)54)37-21(4)15-19(2)35(49)23(37)6;1-8-6-9(2)16(10(3)15(8)21)22-18(23)11-7-13(26-17(11)19(22)24)12-4-5-14(20)25-12;1-9-7-10(2)16(11(3)15(9)20)21-18(22)12-8-14(13-5-4-6-24-13)25-17(12)19(21)23;1-7-6-8(2)12(9(3)11(7)16)17-14(18)10-4-5-20-13(10)15(17)19;1-2-3-4-11-9(12)7-5-14-6-8(7)10(11)13;5-4-2-1-3-6-4;1-2-3/h10-13,15-18H,8-9,14H2,1-7H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;5-6H,2-4H2,1H3;1-3H;3H.
What are the key properties of CID 158053891?
CID 158053891 has a molecular weight of 2571.77 g/mol, XLogP of 35.26, 17 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158053891 is sourced from PubChem (CID 158053891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).