5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene

C43H28 — CID 166034504

IUPAC5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c2cc(-c2cc4ccccc4c4ccccc24)c2ccccc32)cc1
InChIInChI=1S/C43H28/c1-3-16-30(17-4-1)43(31-18-5-2-6-19-31)40-26-14-13-25-37(40)42-36-24-12-11-23-35(36)39(28-41(42)43)38-27-29-15-7-8-20-32(29)33-21-9-10-22-34(33)38/h1-28H
InChIKeyIIIBBIRHXIZKQJ-UHFFFAOYSA-N
MW544.70 g/mol
LogP11.18
Rot. Bonds3

About 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene

5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene (PubChem CID 166034504) has the molecular formula C43H28 and a molecular weight of 544.70 g/mol. Its IUPAC name is 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene.

Molecular Properties

Compound Name5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
PubChem CID166034504
Molecular FormulaC43H28
Molecular Weight544.70 g/mol
Exact Mass544.22
IUPAC Name5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c2cc(-c2cc4ccccc4c4ccccc24)c2ccccc32)cc1
InChIInChI=1S/C43H28/c1-3-16-30(17-4-1)43(31-18-5-2-6-19-31)40-26-14-13-25-37(40)42-36-24-12-11-23-35(36)39(28-41(42)43)38-27-29-15-7-8-20-32(29)33-21-9-10-22-34(33)38/h1-28H
InChIKeyIIIBBIRHXIZKQJ-UHFFFAOYSA-N
XLogP11.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene?
The IUPAC name of 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene (CID 166034504) is 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene.
What is the SMILES notation for 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene?
The canonical SMILES for 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene is c1ccc(C2(c3ccccc3)c3ccccc3-c3c2cc(-c2cc4ccccc4c4ccccc24)c2ccccc32)cc1.
What is the InChIKey of 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene?
The InChIKey is IIIBBIRHXIZKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28/c1-3-16-30(17-4-1)43(31-18-5-2-6-19-31)40-26-14-13-25-37(40)42-36-24-12-11-23-35(36)39(28-41(42)43)38-27-29-15-7-8-20-32(29)33-21-9-10-22-34(33)38/h1-28H.
What are the key properties of 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene?
5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene has a molecular weight of 544.70 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene is sourced from PubChem (CID 166034504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).