CID 158368099

C151H195BN15O11Si3 — CID 158368099

IUPAC—
SMILESCC(C)(C)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1.CC(N)c1cnccn1.CC(NC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)C2)cc1)c1cnccn1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)C2)cc1.[B]
InChIInChI=1S/C33H45N3O2Si.C32H43N3O2Si.2C27H31N3O2.C26H36O3Si.C6H9N3.B/c1-24(30-23-34-19-20-35-30)36(5)32(37)28-16-13-25(14-17-28)21-26-15-18-29(22-26)31(27-11-9-8-10-12-27)38-39(6,7)33(2,3)4;1-23(29-22-33-18-19-34-29)35-31(36)27-15-12-24(13-16-27)20-25-14-17-28(21-25)30(26-10-8-7-9-11-26)37-38(5,6)32(2,3)4;2*1-19(25-18-28-14-15-29-25)30(2)27(32)23-11-8-20(9-12-23)16-21-10-13-24(17-21)26(31)22-6-4-3-5-7-22;1-26(2,3)30(4,5)29-24(21-9-7-6-8-10-21)23-16-13-20(18-23)17-19-11-14-22(15-12-19)25(27)28;1-5(7)6-4-8-2-3-9-6;/h8-14,16-17,19-20,23-24,26,29,31H,15,18,21-22H2,1-7H3;7-13,15-16,18-19,22-23,25,28,30H,14,17,20-21H2,1-6H3,(H,35,36);2*3-9,11-12,14-15,18-19,21,24,26,31H,10,13,16-17H2,1-2H3;6-12,14-15,20,23-24H,13,16-18H2,1-5H3,(H,27,28);2-5H,7H2,1H3;/t24?,26-,29-,31+;23?,25-,28-,30+;2*19?,21-,24-,26+;20-,23-,24+;;/m00000../s1
InChIKeyCPBYJLIANBHLTL-AVAQHOOZSA-N
MW2491.38 g/mol
LogP32.95
Rot. Bonds40

About CID 158368099

CID 158368099 (PubChem CID 158368099) has the molecular formula C151H195BN15O11Si3 and a molecular weight of 2491.38 g/mol.

Molecular Properties

Compound NameCID 158368099
PubChem CID158368099
Molecular FormulaC151H195BN15O11Si3
Molecular Weight2491.38 g/mol
Exact Mass2489.46
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1.CC(N)c1cnccn1.CC(NC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)C2)cc1)c1cnccn1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)C2)cc1.[B]
InChIInChI=1S/C33H45N3O2Si.C32H43N3O2Si.2C27H31N3O2.C26H36O3Si.C6H9N3.B/c1-24(30-23-34-19-20-35-30)36(5)32(37)28-16-13-25(14-17-28)21-26-15-18-29(22-26)31(27-11-9-8-10-12-27)38-39(6,7)33(2,3)4;1-23(29-22-33-18-19-34-29)35-31(36)27-15-12-24(13-16-27)20-25-14-17-28(21-25)30(26-10-8-7-9-11-26)37-38(5,6)32(2,3)4;2*1-19(25-18-28-14-15-29-25)30(2)27(32)23-11-8-20(9-12-23)16-21-10-13-24(17-21)26(31)22-6-4-3-5-7-22;1-26(2,3)30(4,5)29-24(21-9-7-6-8-10-21)23-16-13-20(18-23)17-19-11-14-22(15-12-19)25(27)28;1-5(7)6-4-8-2-3-9-6;/h8-14,16-17,19-20,23-24,26,29,31H,15,18,21-22H2,1-7H3;7-13,15-16,18-19,22-23,25,28,30H,14,17,20-21H2,1-6H3,(H,35,36);2*3-9,11-12,14-15,18-19,21,24,26,31H,10,13,16-17H2,1-2H3;6-12,14-15,20,23-24H,13,16-18H2,1-5H3,(H,27,28);2-5H,7H2,1H3;/t24?,26-,29-,31+;23?,25-,28-,30+;2*19?,21-,24-,26+;20-,23-,24+;;/m00000../s1
InChIKeyCPBYJLIANBHLTL-AVAQHOOZSA-N
XLogP32.95
TPSA350.40 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002491.38
LogP ≤ 532.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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 158368099?
The IUPAC name of CID 158368099 (CID 158368099) is not available.
What is the SMILES notation for CID 158368099?
The canonical SMILES for CID 158368099 is CC(C)(C)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1.CC(N)c1cnccn1.CC(NC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)C2)cc1)c1cnccn1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)C2)cc1.[B].
What is the InChIKey of CID 158368099?
The InChIKey is CPBYJLIANBHLTL-AVAQHOOZSA-N. The full InChI is InChI=1S/C33H45N3O2Si.C32H43N3O2Si.2C27H31N3O2.C26H36O3Si.C6H9N3.B/c1-24(30-23-34-19-20-35-30)36(5)32(37)28-16-13-25(14-17-28)21-26-15-18-29(22-26)31(27-11-9-8-10-12-27)38-39(6,7)33(2,3)4;1-23(29-22-33-18-19-34-29)35-31(36)27-15-12-24(13-16-27)20-25-14-17-28(21-25)30(26-10-8-7-9-11-26)37-38(5,6)32(2,3)4;2*1-19(25-18-28-14-15-29-25)30(2)27(32)23-11-8-20(9-12-23)16-21-10-13-24(17-21)26(31)22-6-4-3-5-7-22;1-26(2,3)30(4,5)29-24(21-9-7-6-8-10-21)23-16-13-20(18-23)17-19-11-14-22(15-12-19)25(27)28;1-5(7)6-4-8-2-3-9-6;/h8-14,16-17,19-20,23-24,26,29,31H,15,18,21-22H2,1-7H3;7-13,15-16,18-19,22-23,25,28,30H,14,17,20-21H2,1-6H3,(H,35,36);2*3-9,11-12,14-15,18-19,21,24,26,31H,10,13,16-17H2,1-2H3;6-12,14-15,20,23-24H,13,16-18H2,1-5H3,(H,27,28);2-5H,7H2,1H3;/t24?,26-,29-,31+;23?,25-,28-,30+;2*19?,21-,24-,26+;20-,23-,24+;;/m00000../s1.
What are the key properties of CID 158368099?
CID 158368099 has a molecular weight of 2491.38 g/mol, XLogP of 32.95, 40 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158368099 is sourced from PubChem (CID 158368099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).