CID 57380020

C39H32N3P2 — CID 57380020

IUPAC—
SMILESC[C@H]([C]1[CH][CH][CH][C]1n1nnc(-c2ccccc2)c1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H32N3P2/c1-30(43(32-20-9-3-10-21-32)33-22-11-4-12-23-33)36-28-17-29-37(36)42-39(38(40-41-42)31-18-7-2-8-19-31)44(34-24-13-5-14-25-34)35-26-15-6-16-27-35/h2-30H,1H3/t30-/m1/s1
InChIKeyINLDRLCEYNSKHX-SSEXGKCCSA-N
MW604.65 g/mol
LogP6.81
Rot. Bonds9

About CID 57380020

CID 57380020 (PubChem CID 57380020) has the molecular formula C39H32N3P2 and a molecular weight of 604.65 g/mol.

Molecular Properties

Compound NameCID 57380020
PubChem CID57380020
Molecular FormulaC39H32N3P2
Molecular Weight604.65 g/mol
Exact Mass604.21
IUPAC Name—
SMILESC[C@H]([C]1[CH][CH][CH][C]1n1nnc(-c2ccccc2)c1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H32N3P2/c1-30(43(32-20-9-3-10-21-32)33-22-11-4-12-23-33)36-28-17-29-37(36)42-39(38(40-41-42)31-18-7-2-8-19-31)44(34-24-13-5-14-25-34)35-26-15-6-16-27-35/h2-30H,1H3/t30-/m1/s1
InChIKeyINLDRLCEYNSKHX-SSEXGKCCSA-N
XLogP6.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57380020?
The IUPAC name of CID 57380020 (CID 57380020) is not available.
What is the SMILES notation for CID 57380020?
The canonical SMILES for CID 57380020 is C[C@H]([C]1[CH][CH][CH][C]1n1nnc(-c2ccccc2)c1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 57380020?
The InChIKey is INLDRLCEYNSKHX-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H32N3P2/c1-30(43(32-20-9-3-10-21-32)33-22-11-4-12-23-33)36-28-17-29-37(36)42-39(38(40-41-42)31-18-7-2-8-19-31)44(34-24-13-5-14-25-34)35-26-15-6-16-27-35/h2-30H,1H3/t30-/m1/s1.
What are the key properties of CID 57380020?
CID 57380020 has a molecular weight of 604.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57380020 is sourced from PubChem (CID 57380020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).