4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol

C56H34N2O — CID 136629852

IUPAC4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol
SMILESOc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c8c(cccc68)-c6c-7c(-c7ccccc7)c7ccccc7c6-c6ccccc6)cc5)nc4c3n2)cc1
InChIInChI=1S/C56H34N2O/c59-41-28-24-36(25-29-41)49-33-27-40-23-22-39-26-32-48(57-55(39)56(40)58-49)35-20-18-34(19-21-35)42-30-31-47-52-43(42)16-9-17-46(52)53-50(37-10-3-1-4-11-37)44-14-7-8-15-45(44)51(54(47)53)38-12-5-2-6-13-38/h1-33,59H
InChIKeyPNZXCUVGHAXQSW-UHFFFAOYSA-N
MW750.90 g/mol
LogP14.78
Rot. Bonds5

About 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol

4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol (PubChem CID 136629852) has the molecular formula C56H34N2O and a molecular weight of 750.90 g/mol. Its IUPAC name is 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol.

Molecular Properties

Compound Name4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol
PubChem CID136629852
Molecular FormulaC56H34N2O
Molecular Weight750.90 g/mol
Exact Mass750.27
IUPAC Name4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol
SMILESOc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c8c(cccc68)-c6c-7c(-c7ccccc7)c7ccccc7c6-c6ccccc6)cc5)nc4c3n2)cc1
InChIInChI=1S/C56H34N2O/c59-41-28-24-36(25-29-41)49-33-27-40-23-22-39-26-32-48(57-55(39)56(40)58-49)35-20-18-34(19-21-35)42-30-31-47-52-43(42)16-9-17-46(52)53-50(37-10-3-1-4-11-37)44-14-7-8-15-45(44)51(54(47)53)38-12-5-2-6-13-38/h1-33,59H
InChIKeyPNZXCUVGHAXQSW-UHFFFAOYSA-N
XLogP14.78
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 514.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
2-phenyl-9-[5-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145221322
2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 88865382
2-phenyl-9-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 138725026
2-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-pyridin-2-ylpyrazine;2-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline;2-[6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-pyridinyl]-9-pyridin-2-yl-1,10-phenanthroline
CID 160603300
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
2-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
2-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[9-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenanthren-3-yl]-1,10-phenanthroline;2-[3-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]phenyl]-1,10-phenanthroline;2-[6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)pyren-1-yl]-1,10-phenanthroline
CID 161271168
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
4-(9,10-diphenylanthracen-1-yl)phenol
CID 150494593

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol?
The IUPAC name of 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol (CID 136629852) is 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol.
What is the SMILES notation for 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol?
The canonical SMILES for 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol is Oc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c8c(cccc68)-c6c-7c(-c7ccccc7)c7ccccc7c6-c6ccccc6)cc5)nc4c3n2)cc1.
What is the InChIKey of 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol?
The InChIKey is PNZXCUVGHAXQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O/c59-41-28-24-36(25-29-41)49-33-27-40-23-22-39-26-32-48(57-55(39)56(40)58-49)35-20-18-34(19-21-35)42-30-31-47-52-43(42)16-9-17-46(52)53-50(37-10-3-1-4-11-37)44-14-7-8-15-45(44)51(54(47)53)38-12-5-2-6-13-38/h1-33,59H.
What are the key properties of 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol?
4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol has a molecular weight of 750.90 g/mol, XLogP of 14.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol is sourced from PubChem (CID 136629852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).