CID 162216526

C60H74BN4O16 — CID 162216526

IUPAC—
SMILESCOCOc1cc(OCCCN([B]C=O)c2ccccn2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)C1OC(C)(C)OC1C/C=C/2.C[C@@H]1/C=C\C(=O)C(O)C(O)C/C=C/c2cc(OCCCNc3ccccn3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C33H42BN2O9.C27H32N2O7/c1-22-13-14-26(38)31-27(44-33(3,4)45-31)11-8-10-24-18-25(19-28(42-21-40-5)30(24)32(39)43-23(22)2)41-17-9-16-36(34-20-37)29-12-6-7-15-35-29;1-17-10-11-22(31)26(33)21(30)8-5-7-19-15-20(16-23(32)25(19)27(34)36-18(17)2)35-14-6-13-29-24-9-3-4-12-28-24/h6-8,10,12-15,18-20,22-23,26-27,31,38H,9,11,16-17,21H2,1-5H3;3-5,7,9-12,15-18,21,26,30,32-33H,6,8,13-14H2,1-2H3,(H,28,29)/b10-8+,14-13-;7-5+,11-10-/t22-,23+,26?,27?,31?;17-,18+,21?,26?/m11/s1
InChIKeyOQFVLJYNNBBJPS-VSJBWLEBSA-N
MW1118.08 g/mol
LogP7.30
Rot. Bonds17

About CID 162216526

CID 162216526 (PubChem CID 162216526) has the molecular formula C60H74BN4O16 and a molecular weight of 1118.08 g/mol.

Molecular Properties

Compound NameCID 162216526
PubChem CID162216526
Molecular FormulaC60H74BN4O16
Molecular Weight1118.08 g/mol
Exact Mass1117.52
IUPAC Name—
SMILESCOCOc1cc(OCCCN([B]C=O)c2ccccn2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)C1OC(C)(C)OC1C/C=C/2.C[C@@H]1/C=C\C(=O)C(O)C(O)C/C=C/c2cc(OCCCNc3ccccn3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C33H42BN2O9.C27H32N2O7/c1-22-13-14-26(38)31-27(44-33(3,4)45-31)11-8-10-24-18-25(19-28(42-21-40-5)30(24)32(39)43-23(22)2)41-17-9-16-36(34-20-37)29-12-6-7-15-35-29;1-17-10-11-22(31)26(33)21(30)8-5-7-19-15-20(16-23(32)25(19)27(34)36-18(17)2)35-14-6-13-29-24-9-3-4-12-28-24/h6-8,10,12-15,18-20,22-23,26-27,31,38H,9,11,16-17,21H2,1-5H3;3-5,7,9-12,15-18,21,26,30,32-33H,6,8,13-14H2,1-2H3,(H,28,29)/b10-8+,14-13-;7-5+,11-10-/t22-,23+,26?,27?,31?;17-,18+,21?,26?/m11/s1
InChIKeyOQFVLJYNNBBJPS-VSJBWLEBSA-N
XLogP7.30
TPSA264.09 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.08
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162216526?
The IUPAC name of CID 162216526 (CID 162216526) is not available.
What is the SMILES notation for CID 162216526?
The canonical SMILES for CID 162216526 is COCOc1cc(OCCCN([B]C=O)c2ccccn2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)C1OC(C)(C)OC1C/C=C/2.C[C@@H]1/C=C\C(=O)C(O)C(O)C/C=C/c2cc(OCCCNc3ccccn3)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of CID 162216526?
The InChIKey is OQFVLJYNNBBJPS-VSJBWLEBSA-N. The full InChI is InChI=1S/C33H42BN2O9.C27H32N2O7/c1-22-13-14-26(38)31-27(44-33(3,4)45-31)11-8-10-24-18-25(19-28(42-21-40-5)30(24)32(39)43-23(22)2)41-17-9-16-36(34-20-37)29-12-6-7-15-35-29;1-17-10-11-22(31)26(33)21(30)8-5-7-19-15-20(16-23(32)25(19)27(34)36-18(17)2)35-14-6-13-29-24-9-3-4-12-28-24/h6-8,10,12-15,18-20,22-23,26-27,31,38H,9,11,16-17,21H2,1-5H3;3-5,7,9-12,15-18,21,26,30,32-33H,6,8,13-14H2,1-2H3,(H,28,29)/b10-8+,14-13-;7-5+,11-10-/t22-,23+,26?,27?,31?;17-,18+,21?,26?/m11/s1.
What are the key properties of CID 162216526?
CID 162216526 has a molecular weight of 1118.08 g/mol, XLogP of 7.30, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162216526 is sourced from PubChem (CID 162216526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).