butanedioic acid;bis(phenanthridine)

C30H24N2O4 — CID 139144580

IUPACbutanedioic acid;bis(phenanthridine)
SMILESO=C(O)CCC(=O)O.c1ccc2c(c1)cnc1ccccc12.c1ccc2c(c1)cnc1ccccc12
InChIInChI=1S/2C13H9N.C4H6O4/c2*1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;5-3(6)1-2-4(7)8/h2*1-9H;1-2H2,(H,5,6)(H,7,8)
InChIKeyWCRGRTPNLSZWEL-UHFFFAOYSA-N
MW476.53 g/mol
LogP6.71
Rot. Bonds3

About butanedioic acid;bis(phenanthridine)

butanedioic acid;bis(phenanthridine) (PubChem CID 139144580) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is butanedioic acid;bis(phenanthridine).

Molecular Properties

Compound Namebutanedioic acid;bis(phenanthridine)
PubChem CID139144580
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Namebutanedioic acid;bis(phenanthridine)
SMILESO=C(O)CCC(=O)O.c1ccc2c(c1)cnc1ccccc12.c1ccc2c(c1)cnc1ccccc12
InChIInChI=1S/2C13H9N.C4H6O4/c2*1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;5-3(6)1-2-4(7)8/h2*1-9H;1-2H2,(H,5,6)(H,7,8)
InChIKeyWCRGRTPNLSZWEL-UHFFFAOYSA-N
XLogP6.71
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(phenanthridine)?
The IUPAC name of butanedioic acid;bis(phenanthridine) (CID 139144580) is butanedioic acid;bis(phenanthridine).
What is the SMILES notation for butanedioic acid;bis(phenanthridine)?
The canonical SMILES for butanedioic acid;bis(phenanthridine) is O=C(O)CCC(=O)O.c1ccc2c(c1)cnc1ccccc12.c1ccc2c(c1)cnc1ccccc12.
What is the InChIKey of butanedioic acid;bis(phenanthridine)?
The InChIKey is WCRGRTPNLSZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9N.C4H6O4/c2*1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;5-3(6)1-2-4(7)8/h2*1-9H;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(phenanthridine)?
butanedioic acid;bis(phenanthridine) has a molecular weight of 476.53 g/mol, XLogP of 6.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(phenanthridine) is sourced from PubChem (CID 139144580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).