CID 169156746

C54H41B4F2N3O2 — CID 169156746

IUPAC—
SMILES[B]C1([B])C(C)(C)c2ncc3c(c2C(C)(C)C1([B])[B])c1cc(C(C)(C)C)cc2c4c(F)c5c(c(F)c4n3c12)c1c2oc3ccccc3c2cc2c3cc4c(cc3n5c21)C(=O)C1CCC4CC1
InChIInChI=1S/C54H41B4F2N3O2/c1-50(2,3)24-16-31-36-34(21-61-49-40(36)51(4,5)53(55,56)54(57,58)52(49,6)7)63-43(31)32(17-24)37-41(59)46-38(42(60)45(37)63)39-44-28(19-30-25-10-8-9-11-35(25)65-48(30)39)27-18-26-22-12-14-23(15-13-22)47(64)29(26)20-33(27)62(44)46/h8-11,16-23H,12-15H2,1-7H3
InChIKeyQLEBGYCFBLJNRU-UHFFFAOYSA-N
MW845.19 g/mol
LogP12.80
Rot. Bonds

About CID 169156746

CID 169156746 (PubChem CID 169156746) has the molecular formula C54H41B4F2N3O2 and a molecular weight of 845.19 g/mol.

Molecular Properties

Compound NameCID 169156746
PubChem CID169156746
Molecular FormulaC54H41B4F2N3O2
Molecular Weight845.19 g/mol
Exact Mass845.35
IUPAC Name—
SMILES[B]C1([B])C(C)(C)c2ncc3c(c2C(C)(C)C1([B])[B])c1cc(C(C)(C)C)cc2c4c(F)c5c(c(F)c4n3c12)c1c2oc3ccccc3c2cc2c3cc4c(cc3n5c21)C(=O)C1CCC4CC1
InChIInChI=1S/C54H41B4F2N3O2/c1-50(2,3)24-16-31-36-34(21-61-49-40(36)51(4,5)53(55,56)54(57,58)52(49,6)7)63-43(31)32(17-24)37-41(59)46-38(42(60)45(37)63)39-44-28(19-30-25-10-8-9-11-35(25)65-48(30)39)27-18-26-22-12-14-23(15-13-22)47(64)29(26)20-33(27)62(44)46/h8-11,16-23H,12-15H2,1-7H3
InChIKeyQLEBGYCFBLJNRU-UHFFFAOYSA-N
XLogP12.80
TPSA51.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.19
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 169156746?
The IUPAC name of CID 169156746 (CID 169156746) is not available.
What is the SMILES notation for CID 169156746?
The canonical SMILES for CID 169156746 is [B]C1([B])C(C)(C)c2ncc3c(c2C(C)(C)C1([B])[B])c1cc(C(C)(C)C)cc2c4c(F)c5c(c(F)c4n3c12)c1c2oc3ccccc3c2cc2c3cc4c(cc3n5c21)C(=O)C1CCC4CC1.
What is the InChIKey of CID 169156746?
The InChIKey is QLEBGYCFBLJNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41B4F2N3O2/c1-50(2,3)24-16-31-36-34(21-61-49-40(36)51(4,5)53(55,56)54(57,58)52(49,6)7)63-43(31)32(17-24)37-41(59)46-38(42(60)45(37)63)39-44-28(19-30-25-10-8-9-11-35(25)65-48(30)39)27-18-26-22-12-14-23(15-13-22)47(64)29(26)20-33(27)62(44)46/h8-11,16-23H,12-15H2,1-7H3.
What are the key properties of CID 169156746?
CID 169156746 has a molecular weight of 845.19 g/mol, XLogP of 12.80, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169156746 is sourced from PubChem (CID 169156746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).