5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline

C66H46N4 — CID 58881013

IUPAC5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline
SMILESCC1(C)c2cc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cccc(-c6cc7cccnc7c7ncccc67)c5)ccc3-4)cc21
InChIInChI=1S/C66H46N4/c1-65(2)57-35-41(39-11-5-13-45(31-39)55-33-47-15-7-27-67-61(47)63-53(55)17-9-29-69-63)19-23-49(57)51-25-21-43(37-59(51)65)44-22-26-52-50-24-20-42(36-58(50)66(3,4)60(52)38-44)40-12-6-14-46(32-40)56-34-48-16-8-28-68-62(48)64-54(56)18-10-30-70-64/h5-38H,1-4H3
InChIKeyCUPLEEJJIGFNEG-UHFFFAOYSA-N
MW895.12 g/mol
LogP16.83
Rot. Bonds5

About 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline

5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 58881013) has the molecular formula C66H46N4 and a molecular weight of 895.12 g/mol. Its IUPAC name is 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline
PubChem CID58881013
Molecular FormulaC66H46N4
Molecular Weight895.12 g/mol
Exact Mass894.37
IUPAC Name5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline
SMILESCC1(C)c2cc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cccc(-c6cc7cccnc7c7ncccc67)c5)ccc3-4)cc21
InChIInChI=1S/C66H46N4/c1-65(2)57-35-41(39-11-5-13-45(31-39)55-33-47-15-7-27-67-61(47)63-53(55)17-9-29-69-63)19-23-49(57)51-25-21-43(37-59(51)65)44-22-26-52-50-24-20-42(36-58(50)66(3,4)60(52)38-44)40-12-6-14-46(32-40)56-34-48-16-8-28-68-62(48)64-54(56)18-10-30-70-64/h5-38H,1-4H3
InChIKeyCUPLEEJJIGFNEG-UHFFFAOYSA-N
XLogP16.83
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.12
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline (CID 58881013) is 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline is CC1(C)c2cc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cccc(-c6cc7cccnc7c7ncccc67)c5)ccc3-4)cc21.
What is the InChIKey of 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is CUPLEEJJIGFNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N4/c1-65(2)57-35-41(39-11-5-13-45(31-39)55-33-47-15-7-27-67-61(47)63-53(55)17-9-29-69-63)19-23-49(57)51-25-21-43(37-59(51)65)44-22-26-52-50-24-20-42(36-58(50)66(3,4)60(52)38-44)40-12-6-14-46(32-40)56-34-48-16-8-28-68-62(48)64-54(56)18-10-30-70-64/h5-38H,1-4H3.
What are the key properties of 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline?
5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 895.12 g/mol, XLogP of 16.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[7-[9,9-dimethyl-7-[3-(1,10-phenanthrolin-5-yl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 58881013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).