CID 164534113

C33H44O4P2 — CID 164534113

IUPAC—
SMILESCC1(C)CC2(CC3(C)CC4(C)CC5(CC(C)(C)P4c4ccccc4-c4ccccc4P13)OCCO5)OCCO2
InChIInChI=1S/C33H44O4P2/c1-28(2)19-32(34-15-16-35-32)22-30(5)21-31(6)23-33(36-17-18-37-33)20-29(3,4)39(31)27-14-10-8-12-25(27)24-11-7-9-13-26(24)38(28)30/h7-14H,15-23H2,1-6H3
InChIKeyBORISSXGEZNIOG-UHFFFAOYSA-N
MW566.66 g/mol
LogP7.12
Rot. Bonds

About CID 164534113

CID 164534113 (PubChem CID 164534113) has the molecular formula C33H44O4P2 and a molecular weight of 566.66 g/mol.

Molecular Properties

Compound NameCID 164534113
PubChem CID164534113
Molecular FormulaC33H44O4P2
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC Name—
SMILESCC1(C)CC2(CC3(C)CC4(C)CC5(CC(C)(C)P4c4ccccc4-c4ccccc4P13)OCCO5)OCCO2
InChIInChI=1S/C33H44O4P2/c1-28(2)19-32(34-15-16-35-32)22-30(5)21-31(6)23-33(36-17-18-37-33)20-29(3,4)39(31)27-14-10-8-12-25(27)24-11-7-9-13-26(24)38(28)30/h7-14H,15-23H2,1-6H3
InChIKeyBORISSXGEZNIOG-UHFFFAOYSA-N
XLogP7.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 164534113?
The IUPAC name of CID 164534113 (CID 164534113) is not available.
What is the SMILES notation for CID 164534113?
The canonical SMILES for CID 164534113 is CC1(C)CC2(CC3(C)CC4(C)CC5(CC(C)(C)P4c4ccccc4-c4ccccc4P13)OCCO5)OCCO2.
What is the InChIKey of CID 164534113?
The InChIKey is BORISSXGEZNIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4P2/c1-28(2)19-32(34-15-16-35-32)22-30(5)21-31(6)23-33(36-17-18-37-33)20-29(3,4)39(31)27-14-10-8-12-25(27)24-11-7-9-13-26(24)38(28)30/h7-14H,15-23H2,1-6H3.
What are the key properties of CID 164534113?
CID 164534113 has a molecular weight of 566.66 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164534113 is sourced from PubChem (CID 164534113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).