4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline

C42H36N2 — CID 22972089

IUPAC4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C)c(C)c(C)c5)nc4c3n2)cc(C)c1C
InChIInChI=1S/C42H36N2/c1-25-19-33(20-26(2)29(25)5)39-23-37(31-13-9-7-10-14-31)35-17-18-36-38(32-15-11-8-12-16-32)24-40(44-42(36)41(35)43-39)34-21-27(3)30(6)28(4)22-34/h7-24H,1-6H3
InChIKeyUPJSIKGCFCXXKF-UHFFFAOYSA-N
MW568.76 g/mol
LogP11.30
Rot. Bonds4

About 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline

4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline (PubChem CID 22972089) has the molecular formula C42H36N2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
PubChem CID22972089
Molecular FormulaC42H36N2
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C)c(C)c(C)c5)nc4c3n2)cc(C)c1C
InChIInChI=1S/C42H36N2/c1-25-19-33(20-26(2)29(25)5)39-23-37(31-13-9-7-10-14-31)35-17-18-36-38(32-15-11-8-12-16-32)24-40(44-42(36)41(35)43-39)34-21-27(3)30(6)28(4)22-34/h7-24H,1-6H3
InChIKeyUPJSIKGCFCXXKF-UHFFFAOYSA-N
XLogP11.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline?
The IUPAC name of 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline (CID 22972089) is 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline is Cc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C)c(C)c(C)c5)nc4c3n2)cc(C)c1C.
What is the InChIKey of 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline?
The InChIKey is UPJSIKGCFCXXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2/c1-25-19-33(20-26(2)29(25)5)39-23-37(31-13-9-7-10-14-31)35-17-18-36-38(32-15-11-8-12-16-32)24-40(44-42(36)41(35)43-39)34-21-27(3)30(6)28(4)22-34/h7-24H,1-6H3.
What are the key properties of 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline?
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline has a molecular weight of 568.76 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 22972089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).