2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline

C54H40N2 — CID 22971992

IUPAC2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cccc2c1C(C)(c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C5(C)c6ccccc6-c6cccc(C)c65)nc4c3n1)c1ccccc1-2
InChIInChI=1S/C54H40N2/c1-33-17-15-25-39-37-23-11-13-27-45(37)53(3,49(33)39)47-31-43(35-19-7-5-8-20-35)41-29-30-42-44(36-21-9-6-10-22-36)32-48(56-52(42)51(41)55-47)54(4)46-28-14-12-24-38(46)40-26-16-18-34(2)50(40)54/h5-32H,1-4H3
InChIKeyVVWJEXQSCBLIGF-UHFFFAOYSA-N
MW716.93 g/mol
LogP13.40
Rot. Bonds4

About 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline

2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 22971992) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID22971992
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cccc2c1C(C)(c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C5(C)c6ccccc6-c6cccc(C)c65)nc4c3n1)c1ccccc1-2
InChIInChI=1S/C54H40N2/c1-33-17-15-25-39-37-23-11-13-27-45(37)53(3,49(33)39)47-31-43(35-19-7-5-8-20-35)41-29-30-42-44(36-21-9-6-10-22-36)32-48(56-52(42)51(41)55-47)54(4)46-28-14-12-24-38(46)40-26-16-18-34(2)50(40)54/h5-32H,1-4H3
InChIKeyVVWJEXQSCBLIGF-UHFFFAOYSA-N
XLogP13.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 513.40
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 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline (CID 22971992) is 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline is Cc1cccc2c1C(C)(c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C5(C)c6ccccc6-c6cccc(C)c65)nc4c3n1)c1ccccc1-2.
What is the InChIKey of 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is VVWJEXQSCBLIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-33-17-15-25-39-37-23-11-13-27-45(37)53(3,49(33)39)47-31-43(35-19-7-5-8-20-35)41-29-30-42-44(36-21-9-6-10-22-36)32-48(56-52(42)51(41)55-47)54(4)46-28-14-12-24-38(46)40-26-16-18-34(2)50(40)54/h5-32H,1-4H3.
What are the key properties of 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 716.93 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(1,9-dimethylfluoren-9-yl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 22971992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).