CID 159125772

C90H121BN11O9 — CID 159125772

IUPAC—
SMILESC.C.CNCc1cc(C)[nH]n1.C[C@H](c1ccccc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)N1C(=O)OC(C)(C)C.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n[nH]1.[B]
InChIInChI=1S/C31H40N4O3.C26H31N3O2.C25H31NO4.C6H11N3.2CH4.B/c1-21-18-26(33-32-21)20-34(6)29(36)25-14-12-23(13-15-25)19-27-16-17-28(22(2)24-10-8-7-9-11-24)35(27)30(37)38-31(3,4)5;1-18-14-24(28-27-18)17-29(2)26(31)22-11-8-19(9-12-22)15-20-10-13-23(16-20)25(30)21-6-4-3-5-7-21;1-17(19-8-6-5-7-9-19)22-15-14-21(26(22)24(29)30-25(2,3)4)16-18-10-12-20(13-11-18)23(27)28;1-5-3-6(4-7-2)9-8-5;;;/h7-15,18,22,27-28H,16-17,19-20H2,1-6H3,(H,32,33);3-9,11-12,14,20,23,25,30H,10,13,15-17H2,1-2H3,(H,27,28);5-13,17,21-22H,14-16H2,1-4H3,(H,27,28);3,7H,4H2,1-2H3,(H,8,9);2*1H4;/t22-,27?,28-;20?,23-,25+;17-,21?,22-;;;;/m101..../s1
InChIKeyUOXXFAXKVIESQR-WSAUQLRNSA-N
MW1511.84 g/mol
LogP17.62
Rot. Bonds21

About CID 159125772

CID 159125772 (PubChem CID 159125772) has the molecular formula C90H121BN11O9 and a molecular weight of 1511.84 g/mol.

Molecular Properties

Compound NameCID 159125772
PubChem CID159125772
Molecular FormulaC90H121BN11O9
Molecular Weight1511.84 g/mol
Exact Mass1510.94
IUPAC Name—
SMILESC.C.CNCc1cc(C)[nH]n1.C[C@H](c1ccccc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)N1C(=O)OC(C)(C)C.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n[nH]1.[B]
InChIInChI=1S/C31H40N4O3.C26H31N3O2.C25H31NO4.C6H11N3.2CH4.B/c1-21-18-26(33-32-21)20-34(6)29(36)25-14-12-23(13-15-25)19-27-16-17-28(22(2)24-10-8-7-9-11-24)35(27)30(37)38-31(3,4)5;1-18-14-24(28-27-18)17-29(2)26(31)22-11-8-19(9-12-22)15-20-10-13-23(16-20)25(30)21-6-4-3-5-7-21;1-17(19-8-6-5-7-9-19)22-15-14-21(26(22)24(29)30-25(2,3)4)16-18-10-12-20(13-11-18)23(27)28;1-5-3-6(4-7-2)9-8-5;;;/h7-15,18,22,27-28H,16-17,19-20H2,1-6H3,(H,32,33);3-9,11-12,14,20,23,25,30H,10,13,15-17H2,1-2H3,(H,27,28);5-13,17,21-22H,14-16H2,1-4H3,(H,27,28);3,7H,4H2,1-2H3,(H,8,9);2*1H4;/t22-,27?,28-;20?,23-,25+;17-,21?,22-;;;;/m101..../s1
InChIKeyUOXXFAXKVIESQR-WSAUQLRNSA-N
XLogP17.62
TPSA255.30 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001511.84
LogP ≤ 517.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 159125772?
The IUPAC name of CID 159125772 (CID 159125772) is not available.
What is the SMILES notation for CID 159125772?
The canonical SMILES for CID 159125772 is C.C.CNCc1cc(C)[nH]n1.C[C@H](c1ccccc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)N1C(=O)OC(C)(C)C.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n[nH]1.[B].
What is the InChIKey of CID 159125772?
The InChIKey is UOXXFAXKVIESQR-WSAUQLRNSA-N. The full InChI is InChI=1S/C31H40N4O3.C26H31N3O2.C25H31NO4.C6H11N3.2CH4.B/c1-21-18-26(33-32-21)20-34(6)29(36)25-14-12-23(13-15-25)19-27-16-17-28(22(2)24-10-8-7-9-11-24)35(27)30(37)38-31(3,4)5;1-18-14-24(28-27-18)17-29(2)26(31)22-11-8-19(9-12-22)15-20-10-13-23(16-20)25(30)21-6-4-3-5-7-21;1-17(19-8-6-5-7-9-19)22-15-14-21(26(22)24(29)30-25(2,3)4)16-18-10-12-20(13-11-18)23(27)28;1-5-3-6(4-7-2)9-8-5;;;/h7-15,18,22,27-28H,16-17,19-20H2,1-6H3,(H,32,33);3-9,11-12,14,20,23,25,30H,10,13,15-17H2,1-2H3,(H,27,28);5-13,17,21-22H,14-16H2,1-4H3,(H,27,28);3,7H,4H2,1-2H3,(H,8,9);2*1H4;/t22-,27?,28-;20?,23-,25+;17-,21?,22-;;;;/m101..../s1.
What are the key properties of CID 159125772?
CID 159125772 has a molecular weight of 1511.84 g/mol, XLogP of 17.62, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159125772 is sourced from PubChem (CID 159125772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).