4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline

C36H39ClN2O2 — CID 20822470

IUPAC4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline
SMILESCCCCCCOc1c(OCCCCCC)c2c(Cl)c(-c3ccccc3)cnc2c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C36H39ClN2O2/c1-3-5-7-15-21-40-35-29-23-28(26-17-11-9-12-18-26)24-38-33(29)34-31(36(35)41-22-16-8-6-4-2)32(37)30(25-39-34)27-19-13-10-14-20-27/h9-14,17-20,23-25H,3-8,15-16,21-22H2,1-2H3
InChIKeyRQNOVRQIORPNBN-UHFFFAOYSA-N
MW567.17 g/mol
LogP10.69
Rot. Bonds14

About 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline

4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline (PubChem CID 20822470) has the molecular formula C36H39ClN2O2 and a molecular weight of 567.17 g/mol. Its IUPAC name is 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline
PubChem CID20822470
Molecular FormulaC36H39ClN2O2
Molecular Weight567.17 g/mol
Exact Mass566.27
IUPAC Name4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline
SMILESCCCCCCOc1c(OCCCCCC)c2c(Cl)c(-c3ccccc3)cnc2c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C36H39ClN2O2/c1-3-5-7-15-21-40-35-29-23-28(26-17-11-9-12-18-26)24-38-33(29)34-31(36(35)41-22-16-8-6-4-2)32(37)30(25-39-34)27-19-13-10-14-20-27/h9-14,17-20,23-25H,3-8,15-16,21-22H2,1-2H3
InChIKeyRQNOVRQIORPNBN-UHFFFAOYSA-N
XLogP10.69
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.17
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline?
The IUPAC name of 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline (CID 20822470) is 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline?
The canonical SMILES for 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline is CCCCCCOc1c(OCCCCCC)c2c(Cl)c(-c3ccccc3)cnc2c2ncc(-c3ccccc3)cc12.
What is the InChIKey of 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline?
The InChIKey is RQNOVRQIORPNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN2O2/c1-3-5-7-15-21-40-35-29-23-28(26-17-11-9-12-18-26)24-38-33(29)34-31(36(35)41-22-16-8-6-4-2)32(37)30(25-39-34)27-19-13-10-14-20-27/h9-14,17-20,23-25H,3-8,15-16,21-22H2,1-2H3.
What are the key properties of 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline?
4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline has a molecular weight of 567.17 g/mol, XLogP of 10.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 20822470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).