CID 174019489

C32H36BN8O3PS — CID 174019489

IUPAC—
SMILES[B]C(P)Oc1ccc(SC)cc1-c1nn(CC(=O)N2CCC(N3CCCC(C#C)C3)CC2)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C32H36BN8O3PS/c1-3-21-6-4-12-39(18-21)22-9-14-38(15-10-22)28(42)20-40-19-26(36-31(43)25-17-35-41-13-5-11-34-30(25)41)29(37-40)24-16-23(46-2)7-8-27(24)44-32(33)45/h1,5,7-8,11,13,16-17,19,21-22,32H,4,6,9-10,12,14-15,18,20,45H2,2H3,(H,36,43)
InChIKeyIWPVUNBWHJIODN-UHFFFAOYSA-N
MW654.55 g/mol
LogP3.61
Rot. Bonds9

About CID 174019489

CID 174019489 (PubChem CID 174019489) has the molecular formula C32H36BN8O3PS and a molecular weight of 654.55 g/mol.

Molecular Properties

Compound NameCID 174019489
PubChem CID174019489
Molecular FormulaC32H36BN8O3PS
Molecular Weight654.55 g/mol
Exact Mass654.25
IUPAC Name—
SMILES[B]C(P)Oc1ccc(SC)cc1-c1nn(CC(=O)N2CCC(N3CCCC(C#C)C3)CC2)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C32H36BN8O3PS/c1-3-21-6-4-12-39(18-21)22-9-14-38(15-10-22)28(42)20-40-19-26(36-31(43)25-17-35-41-13-5-11-34-30(25)41)29(37-40)24-16-23(46-2)7-8-27(24)44-32(33)45/h1,5,7-8,11,13,16-17,19,21-22,32H,4,6,9-10,12,14-15,18,20,45H2,2H3,(H,36,43)
InChIKeyIWPVUNBWHJIODN-UHFFFAOYSA-N
XLogP3.61
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174019489?
The IUPAC name of CID 174019489 (CID 174019489) is not available.
What is the SMILES notation for CID 174019489?
The canonical SMILES for CID 174019489 is [B]C(P)Oc1ccc(SC)cc1-c1nn(CC(=O)N2CCC(N3CCCC(C#C)C3)CC2)cc1NC(=O)c1cnn2cccnc12.
What is the InChIKey of CID 174019489?
The InChIKey is IWPVUNBWHJIODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BN8O3PS/c1-3-21-6-4-12-39(18-21)22-9-14-38(15-10-22)28(42)20-40-19-26(36-31(43)25-17-35-41-13-5-11-34-30(25)41)29(37-40)24-16-23(46-2)7-8-27(24)44-32(33)45/h1,5,7-8,11,13,16-17,19,21-22,32H,4,6,9-10,12,14-15,18,20,45H2,2H3,(H,36,43).
What are the key properties of CID 174019489?
CID 174019489 has a molecular weight of 654.55 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174019489 is sourced from PubChem (CID 174019489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).