CID 159468005

C94H125BN11O9Si — CID 159468005

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1.CNCc1cc(C2CC2)n[nH]1.[B]
InChIInChI=1S/C30H43NO5Si.C28H33N3O2.C27H32N4O2.C8H13N3.CH4.B/c1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-31(18-25-17-26(30-29-25)21-13-14-21)28(33)23-10-7-19(8-11-23)15-20-9-12-24(16-20)27(32)22-5-3-2-4-6-22;1-31(17-23-16-25(30-29-23)19-11-12-19)27(33)21-9-7-18(8-10-21)15-22-13-14-24(28-22)26(32)20-5-3-2-4-6-20;1-9-5-7-4-8(11-10-7)6-2-3-6;;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,17,20-21,24,27,32H,9,12-16,18H2,1H3,(H,29,30);2-10,16,19,22,24,26,28,32H,11-15,17H2,1H3,(H,29,30);4,6,9H,2-3,5H2,1H3,(H,10,11);1H4;/t24?,25-,26-;20-,24-,27+;22-,24+,26+;;;/m100.../s1
InChIKeyFGZUTLLWCYVKSY-DGQNYMEASA-N
MW1592.00 g/mol
LogP17.93
Rot. Bonds26

About CID 159468005

CID 159468005 (PubChem CID 159468005) has the molecular formula C94H125BN11O9Si and a molecular weight of 1592.00 g/mol.

Molecular Properties

Compound NameCID 159468005
PubChem CID159468005
Molecular FormulaC94H125BN11O9Si
Molecular Weight1592.00 g/mol
Exact Mass1590.95
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1.CNCc1cc(C2CC2)n[nH]1.[B]
InChIInChI=1S/C30H43NO5Si.C28H33N3O2.C27H32N4O2.C8H13N3.CH4.B/c1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-31(18-25-17-26(30-29-25)21-13-14-21)28(33)23-10-7-19(8-11-23)15-20-9-12-24(16-20)27(32)22-5-3-2-4-6-22;1-31(17-23-16-25(30-29-23)19-11-12-19)27(33)21-9-7-18(8-10-21)15-22-13-14-24(28-22)26(32)20-5-3-2-4-6-20;1-9-5-7-4-8(11-10-7)6-2-3-6;;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,17,20-21,24,27,32H,9,12-16,18H2,1H3,(H,29,30);2-10,16,19,22,24,26,28,32H,11-15,17H2,1H3,(H,29,30);4,6,9H,2-3,5H2,1H3,(H,10,11);1H4;/t24?,25-,26-;20-,24-,27+;22-,24+,26+;;;/m100.../s1
InChIKeyFGZUTLLWCYVKSY-DGQNYMEASA-N
XLogP17.93
TPSA267.25 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001592.00
LogP ≤ 517.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159468005?
The IUPAC name of CID 159468005 (CID 159468005) is not available.
What is the SMILES notation for CID 159468005?
The canonical SMILES for CID 159468005 is C.CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1.CNCc1cc(C2CC2)n[nH]1.[B].
What is the InChIKey of CID 159468005?
The InChIKey is FGZUTLLWCYVKSY-DGQNYMEASA-N. The full InChI is InChI=1S/C30H43NO5Si.C28H33N3O2.C27H32N4O2.C8H13N3.CH4.B/c1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-31(18-25-17-26(30-29-25)21-13-14-21)28(33)23-10-7-19(8-11-23)15-20-9-12-24(16-20)27(32)22-5-3-2-4-6-22;1-31(17-23-16-25(30-29-23)19-11-12-19)27(33)21-9-7-18(8-10-21)15-22-13-14-24(28-22)26(32)20-5-3-2-4-6-20;1-9-5-7-4-8(11-10-7)6-2-3-6;;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,17,20-21,24,27,32H,9,12-16,18H2,1H3,(H,29,30);2-10,16,19,22,24,26,28,32H,11-15,17H2,1H3,(H,29,30);4,6,9H,2-3,5H2,1H3,(H,10,11);1H4;/t24?,25-,26-;20-,24-,27+;22-,24+,26+;;;/m100.../s1.
What are the key properties of CID 159468005?
CID 159468005 has a molecular weight of 1592.00 g/mol, XLogP of 17.93, 26 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159468005 is sourced from PubChem (CID 159468005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).