CID 157184636

C206H313AlB3Br2ClN42O18Si5 — CID 157184636

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.CN1CCN(CCCN)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3ccc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)cc3[nH]2)CC1.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C41H55N9O2Si.C35H41N9O.C30H40ClN7O2Si.C28H48BN5O4Si.C22H36BrN5O2Si.C16H23BrN2O3Si.C11H16N2.C8H19N3.C6H12B2O2.C6H14O2.3CH3.Al/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49;1-42-17-19-43(20-18-42)16-4-12-37-35(45)34-40-30-10-7-26(21-33(30)41-34)31-22-32(28-23-36-13-11-29(28)39-31)38-27-8-5-25(6-9-27)24-44-14-2-3-15-44;1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4;1-27(2)28(3,4)38-29(37-27)22-10-11-24-23(20-22)31-25(34(24)21-36-18-19-39(6,7)8)26(35)30-12-9-13-33-16-14-32(5)15-17-33;1-26-10-12-27(13-11-26)9-5-8-24-22(29)21-25-19-16-18(23)6-7-20(19)28(21)17-30-14-15-31(2,3)4;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-10-5-7-11(8-6-10)4-2-3-9;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;;;;/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45);5-11,13,21-23H,2-4,12,14-20,24H2,1H3,(H,37,45)(H,38,39)(H,40,41);6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39);10-11,20H,9,12-19,21H2,1-8H3,(H,30,35);6-7,16H,5,8-15,17H2,1-4H3,(H,24,29);6-7,10H,5,8-9,11H2,1-4H3;3-6H,1-2,7-9,12H2;2-9H2,1H3;1-4H3;7-8H,1-4H3;3*1H3;
InChIKeyFVYBUZQPSBUDEQ-UHFFFAOYSA-N
MW4061.15 g/mol
LogP31.40
Rot. Bonds70

About CID 157184636

CID 157184636 (PubChem CID 157184636) has the molecular formula C206H313AlB3Br2ClN42O18Si5 and a molecular weight of 4061.15 g/mol.

Molecular Properties

Compound NameCID 157184636
PubChem CID157184636
Molecular FormulaC206H313AlB3Br2ClN42O18Si5
Molecular Weight4061.15 g/mol
Exact Mass4056.19
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.CN1CCN(CCCN)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3ccc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)cc3[nH]2)CC1.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C41H55N9O2Si.C35H41N9O.C30H40ClN7O2Si.C28H48BN5O4Si.C22H36BrN5O2Si.C16H23BrN2O3Si.C11H16N2.C8H19N3.C6H12B2O2.C6H14O2.3CH3.Al/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49;1-42-17-19-43(20-18-42)16-4-12-37-35(45)34-40-30-10-7-26(21-33(30)41-34)31-22-32(28-23-36-13-11-29(28)39-31)38-27-8-5-25(6-9-27)24-44-14-2-3-15-44;1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4;1-27(2)28(3,4)38-29(37-27)22-10-11-24-23(20-22)31-25(34(24)21-36-18-19-39(6,7)8)26(35)30-12-9-13-33-16-14-32(5)15-17-33;1-26-10-12-27(13-11-26)9-5-8-24-22(29)21-25-19-16-18(23)6-7-20(19)28(21)17-30-14-15-31(2,3)4;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-10-5-7-11(8-6-10)4-2-3-9;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;;;;/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45);5-11,13,21-23H,2-4,12,14-20,24H2,1H3,(H,37,45)(H,38,39)(H,40,41);6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39);10-11,20H,9,12-19,21H2,1-8H3,(H,30,35);6-7,16H,5,8-15,17H2,1-4H3,(H,24,29);6-7,10H,5,8-9,11H2,1-4H3;3-6H,1-2,7-9,12H2;2-9H2,1H3;1-4H3;7-8H,1-4H3;3*1H3;
InChIKeyFVYBUZQPSBUDEQ-UHFFFAOYSA-N
XLogP31.40
TPSA615.15 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds70
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004061.15
LogP ≤ 531.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 157184636 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157184636?
The IUPAC name of CID 157184636 (CID 157184636) is not available.
What is the SMILES notation for CID 157184636?
The canonical SMILES for CID 157184636 is CC(C)(O)C(C)(C)O.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.CN1CCN(CCCN)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3ccc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)cc3[nH]2)CC1.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1.[B]B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 157184636?
The InChIKey is FVYBUZQPSBUDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N9O2Si.C35H41N9O.C30H40ClN7O2Si.C28H48BN5O4Si.C22H36BrN5O2Si.C16H23BrN2O3Si.C11H16N2.C8H19N3.C6H12B2O2.C6H14O2.3CH3.Al/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49;1-42-17-19-43(20-18-42)16-4-12-37-35(45)34-40-30-10-7-26(21-33(30)41-34)31-22-32(28-23-36-13-11-29(28)39-31)38-27-8-5-25(6-9-27)24-44-14-2-3-15-44;1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4;1-27(2)28(3,4)38-29(37-27)22-10-11-24-23(20-22)31-25(34(24)21-36-18-19-39(6,7)8)26(35)30-12-9-13-33-16-14-32(5)15-17-33;1-26-10-12-27(13-11-26)9-5-8-24-22(29)21-25-19-16-18(23)6-7-20(19)28(21)17-30-14-15-31(2,3)4;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-10-5-7-11(8-6-10)4-2-3-9;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;;;;/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45);5-11,13,21-23H,2-4,12,14-20,24H2,1H3,(H,37,45)(H,38,39)(H,40,41);6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39);10-11,20H,9,12-19,21H2,1-8H3,(H,30,35);6-7,16H,5,8-15,17H2,1-4H3,(H,24,29);6-7,10H,5,8-9,11H2,1-4H3;3-6H,1-2,7-9,12H2;2-9H2,1H3;1-4H3;7-8H,1-4H3;3*1H3;.
What are the key properties of CID 157184636?
CID 157184636 has a molecular weight of 4061.15 g/mol, XLogP of 31.40, 70 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157184636 is sourced from PubChem (CID 157184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).