CID 166145168

C51H67BN9O7 — CID 166145168

IUPAC—
SMILESC=CC(=O)N(C)CCC1CCN(C(=O)N(C)[C@H](C(=O)NC2CC3=NC(=C[B]3)c3ccc4c(c3)c3c(n4CC)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)CC1
InChIInChI=1S/C51H67BN9O7/c1-10-40(62)57(7)23-18-31-19-24-59(25-20-31)50(66)58(8)44(30(3)4)47(63)55-36-27-39-52-28-37(54-39)32-16-17-38-34(26-32)41-42(46(67-9)43-33(14-12-21-53-43)45(41)60(38)11-2)51(5,6)29-68-49(65)35-15-13-22-61(56-35)48(36)64/h10,12,14,16-17,21,26,28,30-31,35-36,42,44,46,56H,1,11,13,15,18-20,22-25,27,29H2,2-9H3,(H,55,63)/t35-,36?,42?,44-,46-/m0/s1
InChIKeyVFBSXDNGJOGDHE-RWXWSIRFSA-N
MW928.96 g/mol
LogP5.70
Rot. Bonds10

About CID 166145168

CID 166145168 (PubChem CID 166145168) has the molecular formula C51H67BN9O7 and a molecular weight of 928.96 g/mol.

Molecular Properties

Compound NameCID 166145168
PubChem CID166145168
Molecular FormulaC51H67BN9O7
Molecular Weight928.96 g/mol
Exact Mass928.53
IUPAC Name—
SMILESC=CC(=O)N(C)CCC1CCN(C(=O)N(C)[C@H](C(=O)NC2CC3=NC(=C[B]3)c3ccc4c(c3)c3c(n4CC)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)CC1
InChIInChI=1S/C51H67BN9O7/c1-10-40(62)57(7)23-18-31-19-24-59(25-20-31)50(66)58(8)44(30(3)4)47(63)55-36-27-39-52-28-37(54-39)32-16-17-38-34(26-32)41-42(46(67-9)43-33(14-12-21-53-43)45(41)60(38)11-2)51(5,6)29-68-49(65)35-15-13-22-61(56-35)48(36)64/h10,12,14,16-17,21,26,28,30-31,35-36,42,44,46,56H,1,11,13,15,18-20,22-25,27,29H2,2-9H3,(H,55,63)/t35-,36?,42?,44-,46-/m0/s1
InChIKeyVFBSXDNGJOGDHE-RWXWSIRFSA-N
XLogP5.70
TPSA171.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.96
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166145168?
The IUPAC name of CID 166145168 (CID 166145168) is not available.
What is the SMILES notation for CID 166145168?
The canonical SMILES for CID 166145168 is C=CC(=O)N(C)CCC1CCN(C(=O)N(C)[C@H](C(=O)NC2CC3=NC(=C[B]3)c3ccc4c(c3)c3c(n4CC)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)CC1.
What is the InChIKey of CID 166145168?
The InChIKey is VFBSXDNGJOGDHE-RWXWSIRFSA-N. The full InChI is InChI=1S/C51H67BN9O7/c1-10-40(62)57(7)23-18-31-19-24-59(25-20-31)50(66)58(8)44(30(3)4)47(63)55-36-27-39-52-28-37(54-39)32-16-17-38-34(26-32)41-42(46(67-9)43-33(14-12-21-53-43)45(41)60(38)11-2)51(5,6)29-68-49(65)35-15-13-22-61(56-35)48(36)64/h10,12,14,16-17,21,26,28,30-31,35-36,42,44,46,56H,1,11,13,15,18-20,22-25,27,29H2,2-9H3,(H,55,63)/t35-,36?,42?,44-,46-/m0/s1.
What are the key properties of CID 166145168?
CID 166145168 has a molecular weight of 928.96 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166145168 is sourced from PubChem (CID 166145168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).