CID 163393931

C35H53BN2 — CID 163393931

IUPAC—
SMILES[B]C(C)(/C=C\CCCCC)/C=C\CCCCCCCC(=C)Cc1cccc2[nH]cc(C3CCN(C)CC3)c12
InChIInChI=1S/C35H53BN2/c1-5-6-7-12-15-23-35(3,36)24-16-13-10-8-9-11-14-18-29(2)27-31-19-17-20-33-34(31)32(28-37-33)30-21-25-38(4)26-22-30/h15-17,19-20,23-24,28,30,37H,2,5-14,18,21-22,25-27H2,1,3-4H3/b23-15-,24-16-
InChIKeySDPOPGPHTPPEDQ-MPKYGIEOSA-N
MW512.64 g/mol
LogP9.85
Rot. Bonds17

About CID 163393931

CID 163393931 (PubChem CID 163393931) has the molecular formula C35H53BN2 and a molecular weight of 512.64 g/mol.

Molecular Properties

Compound NameCID 163393931
PubChem CID163393931
Molecular FormulaC35H53BN2
Molecular Weight512.64 g/mol
Exact Mass512.43
IUPAC Name—
SMILES[B]C(C)(/C=C\CCCCC)/C=C\CCCCCCCC(=C)Cc1cccc2[nH]cc(C3CCN(C)CC3)c12
InChIInChI=1S/C35H53BN2/c1-5-6-7-12-15-23-35(3,36)24-16-13-10-8-9-11-14-18-29(2)27-31-19-17-20-33-34(31)32(28-37-33)30-21-25-38(4)26-22-30/h15-17,19-20,23-24,28,30,37H,2,5-14,18,21-22,25-27H2,1,3-4H3/b23-15-,24-16-
InChIKeySDPOPGPHTPPEDQ-MPKYGIEOSA-N
XLogP9.85
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163393931?
The IUPAC name of CID 163393931 (CID 163393931) is not available.
What is the SMILES notation for CID 163393931?
The canonical SMILES for CID 163393931 is [B]C(C)(/C=C\CCCCC)/C=C\CCCCCCCC(=C)Cc1cccc2[nH]cc(C3CCN(C)CC3)c12.
What is the InChIKey of CID 163393931?
The InChIKey is SDPOPGPHTPPEDQ-MPKYGIEOSA-N. The full InChI is InChI=1S/C35H53BN2/c1-5-6-7-12-15-23-35(3,36)24-16-13-10-8-9-11-14-18-29(2)27-31-19-17-20-33-34(31)32(28-37-33)30-21-25-38(4)26-22-30/h15-17,19-20,23-24,28,30,37H,2,5-14,18,21-22,25-27H2,1,3-4H3/b23-15-,24-16-.
What are the key properties of CID 163393931?
CID 163393931 has a molecular weight of 512.64 g/mol, XLogP of 9.85, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163393931 is sourced from PubChem (CID 163393931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).