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

C49H32 — CID 59755306

IUPAC9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene
SMILESc1ccc(-c2cc3c(c4ccccc24)-c2ccc(-c4cc5ccccc5c5ccccc45)cc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H32/c1-4-16-33(17-5-1)45-32-47-48(42-27-15-14-26-41(42)45)43-29-28-35(44-30-34-18-10-11-23-38(34)39-24-12-13-25-40(39)44)31-46(43)49(47,36-19-6-2-7-20-36)37-21-8-3-9-22-37/h1-32H
InChIKeyWBKTTZISURVZTD-UHFFFAOYSA-N
MW620.80 g/mol
LogP12.84
Rot. Bonds4

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

9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene (PubChem CID 59755306) has the molecular formula C49H32 and a molecular weight of 620.80 g/mol. Its IUPAC name is 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene.

Molecular Properties

Compound Name9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene
PubChem CID59755306
Molecular FormulaC49H32
Molecular Weight620.80 g/mol
Exact Mass620.25
IUPAC Name9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene
SMILESc1ccc(-c2cc3c(c4ccccc24)-c2ccc(-c4cc5ccccc5c5ccccc45)cc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H32/c1-4-16-33(17-5-1)45-32-47-48(42-27-15-14-26-41(42)45)43-29-28-35(44-30-34-18-10-11-23-38(34)39-24-12-13-25-40(39)44)31-46(43)49(47,36-19-6-2-7-20-36)37-21-8-3-9-22-37/h1-32H
InChIKeyWBKTTZISURVZTD-UHFFFAOYSA-N
XLogP12.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 512.84
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 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene?
The IUPAC name of 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene (CID 59755306) is 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene.
What is the SMILES notation for 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene?
The canonical SMILES for 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene is c1ccc(-c2cc3c(c4ccccc24)-c2ccc(-c4cc5ccccc5c5ccccc45)cc2C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene?
The InChIKey is WBKTTZISURVZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32/c1-4-16-33(17-5-1)45-32-47-48(42-27-15-14-26-41(42)45)43-29-28-35(44-30-34-18-10-11-23-38(34)39-24-12-13-25-40(39)44)31-46(43)49(47,36-19-6-2-7-20-36)37-21-8-3-9-22-37/h1-32H.
What are the key properties of 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene?
9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene has a molecular weight of 620.80 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene is sourced from PubChem (CID 59755306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).