CID 159481830

C117H153BBr4Cl2N15O14SSi — CID 159481830

IUPAC—
SMILESCC(C)(C)[Si](C)(C)OCCN.CCCCc1cc(C)c2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(C)cc(Br)cc23)CC1.COc1ccccc1C1CCNCC1.Cc1cc(Br)cc(C(=O)O)c1N.Cc1cc(Br)cc2c(=O)[nH]c(C3CC3)nc12.Cc1cc(Br)cc2c(=O)oc(C3CC3)nc12.Cc1cccc(C(=O)O)c1N.Cl.N.O.O=C(Cl)C1CC1.[B]=NS
InChIInChI=1S/C28H35N3O.C24H26BrN3O.C12H11BrN2O.C12H10BrNO2.C12H17NO.C8H8BrNO2.C8H9NO2.C8H21NOSi.C4H5ClO.CH4O.BHNS.ClH.H3N.H2O/c1-4-5-8-20-17-19(2)26-24(18-20)28(30-27(29-26)22-11-12-22)31-15-13-21(14-16-31)23-9-6-7-10-25(23)32-3;1-15-13-18(25)14-20-22(15)26-23(17-7-8-17)27-24(20)28-11-9-16(10-12-28)19-5-3-4-6-21(19)29-2;1-6-4-8(13)5-9-10(6)14-11(7-2-3-7)15-12(9)16;1-6-4-8(13)5-9-10(6)14-11(7-2-3-7)16-12(9)15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;1-4-2-5(9)3-6(7(4)10)8(11)12;1-5-3-2-4-6(7(5)9)8(10)11;1-8(2,3)11(4,5)10-7-6-9;5-4(6)3-1-2-3;1-2;1-2-3;;;/h6-7,9-10,17-18,21-22H,4-5,8,11-16H2,1-3H3;3-6,13-14,16-17H,7-12H2,1-2H3;4-5,7H,2-3H2,1H3,(H,14,15,16);4-5,7H,2-3H2,1H3;2-5,10,13H,6-9H2,1H3;2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11);6-7,9H2,1-5H3;3H,1-2H2;2H,1H3;3H;1H;1H3;1H2
InChIKeyFJQVAKDHFFJUHH-UHFFFAOYSA-N
MW2455.09 g/mol
LogP26.68
Rot. Bonds21

About CID 159481830

CID 159481830 (PubChem CID 159481830) has the molecular formula C117H153BBr4Cl2N15O14SSi and a molecular weight of 2455.09 g/mol.

Molecular Properties

Compound NameCID 159481830
PubChem CID159481830
Molecular FormulaC117H153BBr4Cl2N15O14SSi
Molecular Weight2455.09 g/mol
Exact Mass2448.74
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)OCCN.CCCCc1cc(C)c2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(C)cc(Br)cc23)CC1.COc1ccccc1C1CCNCC1.Cc1cc(Br)cc(C(=O)O)c1N.Cc1cc(Br)cc2c(=O)[nH]c(C3CC3)nc12.Cc1cc(Br)cc2c(=O)oc(C3CC3)nc12.Cc1cccc(C(=O)O)c1N.Cl.N.O.O=C(Cl)C1CC1.[B]=NS
InChIInChI=1S/C28H35N3O.C24H26BrN3O.C12H11BrN2O.C12H10BrNO2.C12H17NO.C8H8BrNO2.C8H9NO2.C8H21NOSi.C4H5ClO.CH4O.BHNS.ClH.H3N.H2O/c1-4-5-8-20-17-19(2)26-24(18-20)28(30-27(29-26)22-11-12-22)31-15-13-21(14-16-31)23-9-6-7-10-25(23)32-3;1-15-13-18(25)14-20-22(15)26-23(17-7-8-17)27-24(20)28-11-9-16(10-12-28)19-5-3-4-6-21(19)29-2;1-6-4-8(13)5-9-10(6)14-11(7-2-3-7)15-12(9)16;1-6-4-8(13)5-9-10(6)14-11(7-2-3-7)16-12(9)15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;1-4-2-5(9)3-6(7(4)10)8(11)12;1-5-3-2-4-6(7(5)9)8(10)11;1-8(2,3)11(4,5)10-7-6-9;5-4(6)3-1-2-3;1-2;1-2-3;;;/h6-7,9-10,17-18,21-22H,4-5,8,11-16H2,1-3H3;3-6,13-14,16-17H,7-12H2,1-2H3;4-5,7H,2-3H2,1H3,(H,14,15,16);4-5,7H,2-3H2,1H3;2-5,10,13H,6-9H2,1H3;2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11);6-7,9H2,1-5H3;3H,1-2H2;2H,1H3;3H;1H;1H3;1H2
InChIKeyFJQVAKDHFFJUHH-UHFFFAOYSA-N
XLogP26.68
TPSA464.66 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002455.09
LogP ≤ 526.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159481830?
The IUPAC name of CID 159481830 (CID 159481830) is not available.
What is the SMILES notation for CID 159481830?
The canonical SMILES for CID 159481830 is CC(C)(C)[Si](C)(C)OCCN.CCCCc1cc(C)c2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1.CO.COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(C)cc(Br)cc23)CC1.COc1ccccc1C1CCNCC1.Cc1cc(Br)cc(C(=O)O)c1N.Cc1cc(Br)cc2c(=O)[nH]c(C3CC3)nc12.Cc1cc(Br)cc2c(=O)oc(C3CC3)nc12.Cc1cccc(C(=O)O)c1N.Cl.N.O.O=C(Cl)C1CC1.[B]=NS.
What is the InChIKey of CID 159481830?
The InChIKey is FJQVAKDHFFJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O.C24H26BrN3O.C12H11BrN2O.C12H10BrNO2.C12H17NO.C8H8BrNO2.C8H9NO2.C8H21NOSi.C4H5ClO.CH4O.BHNS.ClH.H3N.H2O/c1-4-5-8-20-17-19(2)26-24(18-20)28(30-27(29-26)22-11-12-22)31-15-13-21(14-16-31)23-9-6-7-10-25(23)32-3;1-15-13-18(25)14-20-22(15)26-23(17-7-8-17)27-24(20)28-11-9-16(10-12-28)19-5-3-4-6-21(19)29-2;1-6-4-8(13)5-9-10(6)14-11(7-2-3-7)15-12(9)16;1-6-4-8(13)5-9-10(6)14-11(7-2-3-7)16-12(9)15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;1-4-2-5(9)3-6(7(4)10)8(11)12;1-5-3-2-4-6(7(5)9)8(10)11;1-8(2,3)11(4,5)10-7-6-9;5-4(6)3-1-2-3;1-2;1-2-3;;;/h6-7,9-10,17-18,21-22H,4-5,8,11-16H2,1-3H3;3-6,13-14,16-17H,7-12H2,1-2H3;4-5,7H,2-3H2,1H3,(H,14,15,16);4-5,7H,2-3H2,1H3;2-5,10,13H,6-9H2,1H3;2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11);6-7,9H2,1-5H3;3H,1-2H2;2H,1H3;3H;1H;1H3;1H2.
What are the key properties of CID 159481830?
CID 159481830 has a molecular weight of 2455.09 g/mol, XLogP of 26.68, 21 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159481830 is sourced from PubChem (CID 159481830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).