CID 58203017

C48H52N5O3Re- — CID 58203017

IUPAC—
SMILES[Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCC2
InChIInChI=1S/C48H52N5O3.Re/c1-2-6-10-19-37-33-48(41(43-21-12-14-29-50-43)34-40(37)42-20-11-13-28-49-42)56-32-17-9-5-4-8-16-31-55-39-25-27-45(52-36-39)47-23-18-22-46(53-47)44-26-24-38(35-51-44)54-30-15-7-3-1;/h11-14,18,20-29,33,35-36H,1-10,15-17,19,30-32H2;/q-1;
InChIKeyMEHMCYVKSPJQKT-UHFFFAOYSA-N
MW933.18 g/mol
LogP11.59
Rot. Bonds2

About CID 58203017

CID 58203017 (PubChem CID 58203017) has the molecular formula C48H52N5O3Re- and a molecular weight of 933.18 g/mol.

Molecular Properties

Compound NameCID 58203017
PubChem CID58203017
Molecular FormulaC48H52N5O3Re-
Molecular Weight933.18 g/mol
Exact Mass933.36
IUPAC Name—
SMILES[Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCC2
InChIInChI=1S/C48H52N5O3.Re/c1-2-6-10-19-37-33-48(41(43-21-12-14-29-50-43)34-40(37)42-20-11-13-28-49-42)56-32-17-9-5-4-8-16-31-55-39-25-27-45(52-36-39)47-23-18-22-46(53-47)44-26-24-38(35-51-44)54-30-15-7-3-1;/h11-14,18,20-29,33,35-36H,1-10,15-17,19,30-32H2;/q-1;
InChIKeyMEHMCYVKSPJQKT-UHFFFAOYSA-N
XLogP11.59
TPSA92.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.18
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58203017?
The IUPAC name of CID 58203017 (CID 58203017) is not available.
What is the SMILES notation for CID 58203017?
The canonical SMILES for CID 58203017 is [Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCC2.
What is the InChIKey of CID 58203017?
The InChIKey is MEHMCYVKSPJQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N5O3.Re/c1-2-6-10-19-37-33-48(41(43-21-12-14-29-50-43)34-40(37)42-20-11-13-28-49-42)56-32-17-9-5-4-8-16-31-55-39-25-27-45(52-36-39)47-23-18-22-46(53-47)44-26-24-38(35-51-44)54-30-15-7-3-1;/h11-14,18,20-29,33,35-36H,1-10,15-17,19,30-32H2;/q-1;.
What are the key properties of CID 58203017?
CID 58203017 has a molecular weight of 933.18 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58203017 is sourced from PubChem (CID 58203017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).