CID 59120617

C19H20BN3 — CID 59120617

IUPAC—
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC[C@H]1[C@H](C[B])N2
InChIInChI=1S/C19H20BN3/c20-10-17-14-7-5-11-3-1-2-4-13(11)18(14)15-9-12(19(21)22)6-8-16(15)23-17/h1-4,6,8-9,14,17-18,23H,5,7,10H2,(H3,21,22)/t14-,17-,18?/m0/s1
InChIKeyRSIQKQNKIHSBJP-LNJPMGEZSA-N
MW301.20 g/mol
LogP3.05
Rot. Bonds2

About CID 59120617

CID 59120617 (PubChem CID 59120617) has the molecular formula C19H20BN3 and a molecular weight of 301.20 g/mol.

Molecular Properties

Compound NameCID 59120617
PubChem CID59120617
Molecular FormulaC19H20BN3
Molecular Weight301.20 g/mol
Exact Mass301.18
IUPAC Name—
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC[C@H]1[C@H](C[B])N2
InChIInChI=1S/C19H20BN3/c20-10-17-14-7-5-11-3-1-2-4-13(11)18(14)15-9-12(19(21)22)6-8-16(15)23-17/h1-4,6,8-9,14,17-18,23H,5,7,10H2,(H3,21,22)/t14-,17-,18?/m0/s1
InChIKeyRSIQKQNKIHSBJP-LNJPMGEZSA-N
XLogP3.05
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59120617?
The IUPAC name of CID 59120617 (CID 59120617) is not available.
What is the SMILES notation for CID 59120617?
The canonical SMILES for CID 59120617 is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC[C@H]1[C@H](C[B])N2.
What is the InChIKey of CID 59120617?
The InChIKey is RSIQKQNKIHSBJP-LNJPMGEZSA-N. The full InChI is InChI=1S/C19H20BN3/c20-10-17-14-7-5-11-3-1-2-4-13(11)18(14)15-9-12(19(21)22)6-8-16(15)23-17/h1-4,6,8-9,14,17-18,23H,5,7,10H2,(H3,21,22)/t14-,17-,18?/m0/s1.
What are the key properties of CID 59120617?
CID 59120617 has a molecular weight of 301.20 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59120617 is sourced from PubChem (CID 59120617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).