CID 158210122

C96H108B31N6O18Si — CID 158210122

IUPAC—
SMILESCOCN(Cc1ccccc1)C[Si](C)(C)C.COc1ccc(/C=C\C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1.COc1ccc(/C=C\C(=O)O)cc1.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C28H28N2O4.C26H30N2O6.C19H17NO4.C13H23NOSi.C10H10O3.B31/c1-33-23-14-12-21(13-15-23)24-17-29(16-20-8-4-2-5-9-20)18-25(24)27(31)30-26(19-34-28(30)32)22-10-6-3-7-11-22;1-26(2,3)34-24(30)27-14-20(17-10-12-19(32-4)13-11-17)21(15-27)23(29)28-22(16-33-25(28)31)18-8-6-5-7-9-18;1-23-16-10-7-14(8-11-16)9-12-18(21)20-17(13-24-19(20)22)15-5-3-2-4-6-15;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9/h2-15,24-26H,16-19H2,1H3;5-13,20-22H,14-16H2,1-4H3;2-12,17H,13H2,1H3;5-9H,10-12H2,1-4H3;2-7H,1H3,(H,11,12);/b;;12-9-;;7-4-;/t24-,25-,26+;20-,21-,22+;17-;;;/m000.../s1
InChIKeyUDIAQNMDNNDMAN-MXNNMSNSSA-N
MW1997.20 g/mol
LogP5.38
Rot. Bonds37

About CID 158210122

CID 158210122 (PubChem CID 158210122) has the molecular formula C96H108B31N6O18Si and a molecular weight of 1997.20 g/mol.

Molecular Properties

Compound NameCID 158210122
PubChem CID158210122
Molecular FormulaC96H108B31N6O18Si
Molecular Weight1997.20 g/mol
Exact Mass2002.04
IUPAC Name—
SMILESCOCN(Cc1ccccc1)C[Si](C)(C)C.COc1ccc(/C=C\C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1.COc1ccc(/C=C\C(=O)O)cc1.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C28H28N2O4.C26H30N2O6.C19H17NO4.C13H23NOSi.C10H10O3.B31/c1-33-23-14-12-21(13-15-23)24-17-29(16-20-8-4-2-5-9-20)18-25(24)27(31)30-26(19-34-28(30)32)22-10-6-3-7-11-22;1-26(2,3)34-24(30)27-14-20(17-10-12-19(32-4)13-11-17)21(15-27)23(29)28-22(16-33-25(28)31)18-8-6-5-7-9-18;1-23-16-10-7-14(8-11-16)9-12-18(21)20-17(13-24-19(20)22)15-5-3-2-4-6-15;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9/h2-15,24-26H,16-19H2,1H3;5-13,20-22H,14-16H2,1-4H3;2-12,17H,13H2,1H3;5-9H,10-12H2,1-4H3;2-7H,1H3,(H,11,12);/b;;12-9-;;7-4-;/t24-,25-,26+;20-,21-,22+;17-;;;/m000.../s1
InChIKeyUDIAQNMDNNDMAN-MXNNMSNSSA-N
XLogP5.38
TPSA259.30 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001997.20
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158210122?
The IUPAC name of CID 158210122 (CID 158210122) is not available.
What is the SMILES notation for CID 158210122?
The canonical SMILES for CID 158210122 is COCN(Cc1ccccc1)C[Si](C)(C)C.COc1ccc(/C=C\C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1.COc1ccc(/C=C\C(=O)O)cc1.COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158210122?
The InChIKey is UDIAQNMDNNDMAN-MXNNMSNSSA-N. The full InChI is InChI=1S/C28H28N2O4.C26H30N2O6.C19H17NO4.C13H23NOSi.C10H10O3.B31/c1-33-23-14-12-21(13-15-23)24-17-29(16-20-8-4-2-5-9-20)18-25(24)27(31)30-26(19-34-28(30)32)22-10-6-3-7-11-22;1-26(2,3)34-24(30)27-14-20(17-10-12-19(32-4)13-11-17)21(15-27)23(29)28-22(16-33-25(28)31)18-8-6-5-7-9-18;1-23-16-10-7-14(8-11-16)9-12-18(21)20-17(13-24-19(20)22)15-5-3-2-4-6-15;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9/h2-15,24-26H,16-19H2,1H3;5-13,20-22H,14-16H2,1-4H3;2-12,17H,13H2,1H3;5-9H,10-12H2,1-4H3;2-7H,1H3,(H,11,12);/b;;12-9-;;7-4-;/t24-,25-,26+;20-,21-,22+;17-;;;/m000.../s1.
What are the key properties of CID 158210122?
CID 158210122 has a molecular weight of 1997.20 g/mol, XLogP of 5.38, 37 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158210122 is sourced from PubChem (CID 158210122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).