CID 153471995

C34H44BFN7O3Si — CID 153471995

IUPAC—
SMILESCc1cnc(OC2CCN(C)CC2F)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)c1
InChIInChI=1S/C34H44BFN7O3Si/c1-22-13-28(31(39-17-22)46-29-10-12-42(6)18-26(29)36)41-32-38-11-9-27(40-32)23-14-24(16-37)30-25(15-23)34(5,19-43(30)35-21-44)20-45-47(7,8)33(2,3)4/h9,11,13-15,17,21,26,29H,10,12,18-20H2,1-8H3,(H,38,40,41)/t26?,29?,34-/m1/s1
InChIKeyATSBKOQQPDMJBW-PLNXFPMKSA-N
MW656.67 g/mol
LogP5.79
Rot. Bonds10

About CID 153471995

CID 153471995 (PubChem CID 153471995) has the molecular formula C34H44BFN7O3Si and a molecular weight of 656.67 g/mol.

Molecular Properties

Compound NameCID 153471995
PubChem CID153471995
Molecular FormulaC34H44BFN7O3Si
Molecular Weight656.67 g/mol
Exact Mass656.34
IUPAC Name—
SMILESCc1cnc(OC2CCN(C)CC2F)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)c1
InChIInChI=1S/C34H44BFN7O3Si/c1-22-13-28(31(39-17-22)46-29-10-12-42(6)18-26(29)36)41-32-38-11-9-27(40-32)23-14-24(16-37)30-25(15-23)34(5,19-43(30)35-21-44)20-45-47(7,8)33(2,3)4/h9,11,13-15,17,21,26,29H,10,12,18-20H2,1-8H3,(H,38,40,41)/t26?,29?,34-/m1/s1
InChIKeyATSBKOQQPDMJBW-PLNXFPMKSA-N
XLogP5.79
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 153471995?
The IUPAC name of CID 153471995 (CID 153471995) is not available.
What is the SMILES notation for CID 153471995?
The canonical SMILES for CID 153471995 is Cc1cnc(OC2CCN(C)CC2F)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)c1.
What is the InChIKey of CID 153471995?
The InChIKey is ATSBKOQQPDMJBW-PLNXFPMKSA-N. The full InChI is InChI=1S/C34H44BFN7O3Si/c1-22-13-28(31(39-17-22)46-29-10-12-42(6)18-26(29)36)41-32-38-11-9-27(40-32)23-14-24(16-37)30-25(15-23)34(5,19-43(30)35-21-44)20-45-47(7,8)33(2,3)4/h9,11,13-15,17,21,26,29H,10,12,18-20H2,1-8H3,(H,38,40,41)/t26?,29?,34-/m1/s1.
What are the key properties of CID 153471995?
CID 153471995 has a molecular weight of 656.67 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153471995 is sourced from PubChem (CID 153471995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).