4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline

C40H34N4 — CID 177091262

IUPAC4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESc1ccc2c(N3CCCC3)ccc(-c3ccnc4c3ccc3c(-c5ccc(N6CCCC6)c6ccccc56)ccnc34)c2c1
InChIInChI=1S/C40H34N4/c1-3-11-33-27(9-1)29(15-17-37(33)43-23-5-6-24-43)31-19-21-41-39-35(31)13-14-36-32(20-22-42-40(36)39)30-16-18-38(44-25-7-8-26-44)34-12-4-2-10-28(30)34/h1-4,9-22H,5-8,23-26H2
InChIKeyUPGYVYJFNDMOSW-UHFFFAOYSA-N
MW570.74 g/mol
LogP9.62
Rot. Bonds4

About 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline

4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline (PubChem CID 177091262) has the molecular formula C40H34N4 and a molecular weight of 570.74 g/mol. Its IUPAC name is 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
PubChem CID177091262
Molecular FormulaC40H34N4
Molecular Weight570.74 g/mol
Exact Mass570.28
IUPAC Name4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESc1ccc2c(N3CCCC3)ccc(-c3ccnc4c3ccc3c(-c5ccc(N6CCCC6)c6ccccc56)ccnc34)c2c1
InChIInChI=1S/C40H34N4/c1-3-11-33-27(9-1)29(15-17-37(33)43-23-5-6-24-43)31-19-21-41-39-35(31)13-14-36-32(20-22-42-40(36)39)30-16-18-38(44-25-7-8-26-44)34-12-4-2-10-28(30)34/h1-4,9-22H,5-8,23-26H2
InChIKeyUPGYVYJFNDMOSW-UHFFFAOYSA-N
XLogP9.62
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 59.62
H-Bond Donors ≤ 50
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 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The IUPAC name of 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline (CID 177091262) is 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline is c1ccc2c(N3CCCC3)ccc(-c3ccnc4c3ccc3c(-c5ccc(N6CCCC6)c6ccccc56)ccnc34)c2c1.
What is the InChIKey of 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
The InChIKey is UPGYVYJFNDMOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4/c1-3-11-33-27(9-1)29(15-17-37(33)43-23-5-6-24-43)31-19-21-41-39-35(31)13-14-36-32(20-22-42-40(36)39)30-16-18-38(44-25-7-8-26-44)34-12-4-2-10-28(30)34/h1-4,9-22H,5-8,23-26H2.
What are the key properties of 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline?
4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline has a molecular weight of 570.74 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 177091262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).