CID 122386544

C46H28F8N2O6 — CID 122386544

IUPAC—
SMILESO=C1OC2(c3cc4c(cc3Oc3c2cc2c5c3CCCN5CCC2)C2(OC(=O)c3c(F)c(F)c(F)c(F)c32)c2cc3c5c(c2O4)CCCN5CCC3)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C46H28F8N2O6/c47-31-27-29(33(49)37(53)35(31)51)45(61-43(27)57)21-15-26-22(16-25(21)59-41-19-7-3-11-55-9-1-5-17(39(19)55)13-23(41)45)46(30-28(44(58)62-46)32(48)36(52)38(54)34(30)50)24-14-18-6-2-10-56-12-4-8-20(40(18)56)42(24)60-26/h13-16H,1-12H2
InChIKeyKDEDKBAKUSAASQ-UHFFFAOYSA-N
MW856.72 g/mol
LogP9.33
Rot. Bonds

About CID 122386544

CID 122386544 (PubChem CID 122386544) has the molecular formula C46H28F8N2O6 and a molecular weight of 856.72 g/mol.

Molecular Properties

Compound NameCID 122386544
PubChem CID122386544
Molecular FormulaC46H28F8N2O6
Molecular Weight856.72 g/mol
Exact Mass856.18
IUPAC Name—
SMILESO=C1OC2(c3cc4c(cc3Oc3c2cc2c5c3CCCN5CCC2)C2(OC(=O)c3c(F)c(F)c(F)c(F)c32)c2cc3c5c(c2O4)CCCN5CCC3)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C46H28F8N2O6/c47-31-27-29(33(49)37(53)35(31)51)45(61-43(27)57)21-15-26-22(16-25(21)59-41-19-7-3-11-55-9-1-5-17(39(19)55)13-23(41)45)46(30-28(44(58)62-46)32(48)36(52)38(54)34(30)50)24-14-18-6-2-10-56-12-4-8-20(40(18)56)42(24)60-26/h13-16H,1-12H2
InChIKeyKDEDKBAKUSAASQ-UHFFFAOYSA-N
XLogP9.33
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.72
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 122386544?
The IUPAC name of CID 122386544 (CID 122386544) is not available.
What is the SMILES notation for CID 122386544?
The canonical SMILES for CID 122386544 is O=C1OC2(c3cc4c(cc3Oc3c2cc2c5c3CCCN5CCC2)C2(OC(=O)c3c(F)c(F)c(F)c(F)c32)c2cc3c5c(c2O4)CCCN5CCC3)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of CID 122386544?
The InChIKey is KDEDKBAKUSAASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28F8N2O6/c47-31-27-29(33(49)37(53)35(31)51)45(61-43(27)57)21-15-26-22(16-25(21)59-41-19-7-3-11-55-9-1-5-17(39(19)55)13-23(41)45)46(30-28(44(58)62-46)32(48)36(52)38(54)34(30)50)24-14-18-6-2-10-56-12-4-8-20(40(18)56)42(24)60-26/h13-16H,1-12H2.
What are the key properties of CID 122386544?
CID 122386544 has a molecular weight of 856.72 g/mol, XLogP of 9.33, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122386544 is sourced from PubChem (CID 122386544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).