CID 159481831

C117H154BBr4Cl2N15O14SSi+ — CID 159481831

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)[OH2+])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/p+1
InChIKeyFJQVAKDHFFJUHH-UHFFFAOYSA-O
MW2456.10 g/mol
LogP25.85
Rot. Bonds21

About CID 159481831

CID 159481831 (PubChem CID 159481831) has the molecular formula C117H154BBr4Cl2N15O14SSi+ and a molecular weight of 2456.10 g/mol.

Molecular Properties

Compound NameCID 159481831
PubChem CID159481831
Molecular FormulaC117H154BBr4Cl2N15O14SSi+
Molecular Weight2456.10 g/mol
Exact Mass2449.75
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)[OH2+])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/p+1
InChIKeyFJQVAKDHFFJUHH-UHFFFAOYSA-O
XLogP25.85
TPSA467.33 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002456.10
LogP ≤ 525.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 159481831?
The IUPAC name of CID 159481831 (CID 159481831) is not available.
What is the SMILES notation for CID 159481831?
The canonical SMILES for CID 159481831 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)[OH2+])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 159481831?
The InChIKey is FJQVAKDHFFJUHH-UHFFFAOYSA-O. 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/p+1.
What are the key properties of CID 159481831?
CID 159481831 has a molecular weight of 2456.10 g/mol, XLogP of 25.85, 21 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159481831 is sourced from PubChem (CID 159481831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).