CID 158581201

C97H124N17O13Si3 — CID 158581201

IUPAC—
SMILESCCOCC[Si](C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)[C@@H]4CCN4)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)[C@@H]4CCN4C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C37H48N6O6Si.C28H35N5O3Si.C26H26N6O3.C6H15OSi/c1-37(2,3)49-36(46)42-17-16-30(42)34(44)39-29-15-14-24(20-27(29)35(45)41(4)5)25-21-28-32(26-12-10-11-13-31(26)47-6)40-43(33(28)38-22-25)23-48-18-19-50(7,8)9;1-32(2)28(34)22-15-19(11-12-24(22)29)20-16-23-26(21-9-7-8-10-25(21)35-3)31-33(27(23)30-17-20)18-36-13-14-37(4,5)6;1-32(2)26(34)18-12-15(8-9-20(18)29-25(33)21-10-11-27-21)16-13-19-23(30-31-24(19)28-14-16)17-6-4-5-7-22(17)35-3;1-4-7-5-6-8(2)3/h10-15,20-22,30H,16-19,23H2,1-9H3,(H,39,44);7-12,15-17H,13-14,18,29H2,1-6H3;4-9,12-14,21,27H,10-11H2,1-3H3,(H,29,33)(H,28,30,31);4-6H2,1-3H3/t30-;;21-;/m0.0./s1
InChIKeyBQSUNEPHCWPWFS-DCFPSPCKSA-N
MW1820.42 g/mol
LogP17.19
Rot. Bonds30

About CID 158581201

CID 158581201 (PubChem CID 158581201) has the molecular formula C97H124N17O13Si3 and a molecular weight of 1820.42 g/mol.

Molecular Properties

Compound NameCID 158581201
PubChem CID158581201
Molecular FormulaC97H124N17O13Si3
Molecular Weight1820.42 g/mol
Exact Mass1818.89
IUPAC Name—
SMILESCCOCC[Si](C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)[C@@H]4CCN4)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)[C@@H]4CCN4C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C37H48N6O6Si.C28H35N5O3Si.C26H26N6O3.C6H15OSi/c1-37(2,3)49-36(46)42-17-16-30(42)34(44)39-29-15-14-24(20-27(29)35(45)41(4)5)25-21-28-32(26-12-10-11-13-31(26)47-6)40-43(33(28)38-22-25)23-48-18-19-50(7,8)9;1-32(2)28(34)22-15-19(11-12-24(22)29)20-16-23-26(21-9-7-8-10-25(21)35-3)31-33(27(23)30-17-20)18-36-13-14-37(4,5)6;1-32(2)26(34)18-12-15(8-9-20(18)29-25(33)21-10-11-27-21)16-13-19-23(30-31-24(19)28-14-16)17-6-4-5-7-22(17)35-3;1-4-7-5-6-8(2)3/h10-15,20-22,30H,16-19,23H2,1-9H3,(H,39,44);7-12,15-17H,13-14,18,29H2,1-6H3;4-9,12-14,21,27H,10-11H2,1-3H3,(H,29,33)(H,28,30,31);4-6H2,1-3H3/t30-;;21-;/m0.0./s1
InChIKeyBQSUNEPHCWPWFS-DCFPSPCKSA-N
XLogP17.19
TPSA345.09 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001820.42
LogP ≤ 517.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158581201?
The IUPAC name of CID 158581201 (CID 158581201) is not available.
What is the SMILES notation for CID 158581201?
The canonical SMILES for CID 158581201 is CCOCC[Si](C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)[C@@H]4CCN4)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)[C@@H]4CCN4C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of CID 158581201?
The InChIKey is BQSUNEPHCWPWFS-DCFPSPCKSA-N. The full InChI is InChI=1S/C37H48N6O6Si.C28H35N5O3Si.C26H26N6O3.C6H15OSi/c1-37(2,3)49-36(46)42-17-16-30(42)34(44)39-29-15-14-24(20-27(29)35(45)41(4)5)25-21-28-32(26-12-10-11-13-31(26)47-6)40-43(33(28)38-22-25)23-48-18-19-50(7,8)9;1-32(2)28(34)22-15-19(11-12-24(22)29)20-16-23-26(21-9-7-8-10-25(21)35-3)31-33(27(23)30-17-20)18-36-13-14-37(4,5)6;1-32(2)26(34)18-12-15(8-9-20(18)29-25(33)21-10-11-27-21)16-13-19-23(30-31-24(19)28-14-16)17-6-4-5-7-22(17)35-3;1-4-7-5-6-8(2)3/h10-15,20-22,30H,16-19,23H2,1-9H3,(H,39,44);7-12,15-17H,13-14,18,29H2,1-6H3;4-9,12-14,21,27H,10-11H2,1-3H3,(H,29,33)(H,28,30,31);4-6H2,1-3H3/t30-;;21-;/m0.0./s1.
What are the key properties of CID 158581201?
CID 158581201 has a molecular weight of 1820.42 g/mol, XLogP of 17.19, 30 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158581201 is sourced from PubChem (CID 158581201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).