CID 66641032

C46H36N2O6 — CID 66641032

IUPAC—
SMILESO=C1OC2(c3cc4c(cc3Oc3c2cc2c5c3CCCN5CCC2)Oc2c(cc3c5c2CCCN5CCC3)C42OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C46H36N2O6/c49-43-27-11-1-3-15-31(27)45(53-43)33-23-34-38(24-37(33)51-41-29-13-7-19-47-17-5-9-25(39(29)47)21-35(41)45)52-42-30-14-8-20-48-18-6-10-26(40(30)48)22-36(42)46(34)32-16-4-2-12-28(32)44(50)54-46/h1-4,11-12,15-16,21-24H,5-10,13-14,17-20H2
InChIKeyDKJPMVHXHQMJAW-UHFFFAOYSA-N
MW712.80 g/mol
LogP8.22
Rot. Bonds

About CID 66641032

CID 66641032 (PubChem CID 66641032) has the molecular formula C46H36N2O6 and a molecular weight of 712.80 g/mol.

Molecular Properties

Compound NameCID 66641032
PubChem CID66641032
Molecular FormulaC46H36N2O6
Molecular Weight712.80 g/mol
Exact Mass712.26
IUPAC Name—
SMILESO=C1OC2(c3cc4c(cc3Oc3c2cc2c5c3CCCN5CCC2)Oc2c(cc3c5c2CCCN5CCC3)C42OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C46H36N2O6/c49-43-27-11-1-3-15-31(27)45(53-43)33-23-34-38(24-37(33)51-41-29-13-7-19-47-17-5-9-25(39(29)47)21-35(41)45)52-42-30-14-8-20-48-18-6-10-26(40(30)48)22-36(42)46(34)32-16-4-2-12-28(32)44(50)54-46/h1-4,11-12,15-16,21-24H,5-10,13-14,17-20H2
InChIKeyDKJPMVHXHQMJAW-UHFFFAOYSA-N
XLogP8.22
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 66641032?
The IUPAC name of CID 66641032 (CID 66641032) is not available.
What is the SMILES notation for CID 66641032?
The canonical SMILES for CID 66641032 is O=C1OC2(c3cc4c(cc3Oc3c2cc2c5c3CCCN5CCC2)Oc2c(cc3c5c2CCCN5CCC3)C42OC(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of CID 66641032?
The InChIKey is DKJPMVHXHQMJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O6/c49-43-27-11-1-3-15-31(27)45(53-43)33-23-34-38(24-37(33)51-41-29-13-7-19-47-17-5-9-25(39(29)47)21-35(41)45)52-42-30-14-8-20-48-18-6-10-26(40(30)48)22-36(42)46(34)32-16-4-2-12-28(32)44(50)54-46/h1-4,11-12,15-16,21-24H,5-10,13-14,17-20H2.
What are the key properties of CID 66641032?
CID 66641032 has a molecular weight of 712.80 g/mol, XLogP of 8.22, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66641032 is sourced from PubChem (CID 66641032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).