2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline

C62H36N2 — CID 88865374

IUPAC2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4cc5c6ccccc6c(-c6ccc7ccc8cccnc8c7n6)cc5c5ccccc45)c4cccc-3c24)cc1
InChIInChI=1S/C62H36N2/c1-3-15-37(16-4-1)56-47-24-11-12-25-48(47)57(38-17-5-2-6-18-38)60-50-32-31-45(46-26-13-27-49(58(46)50)59(56)60)51-35-52-43-22-9-10-23-44(43)54(36-53(52)42-21-8-7-20-41(42)51)55-33-30-40-29-28-39-19-14-34-63-61(39)62(40)64-55/h1-36H
InChIKeyTVNUPFRLYZFVAI-UHFFFAOYSA-N
MW808.98 g/mol
LogP16.86
Rot. Bonds4

About 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline

2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline (PubChem CID 88865374) has the molecular formula C62H36N2 and a molecular weight of 808.98 g/mol. Its IUPAC name is 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline
PubChem CID88865374
Molecular FormulaC62H36N2
Molecular Weight808.98 g/mol
Exact Mass808.29
IUPAC Name2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4cc5c6ccccc6c(-c6ccc7ccc8cccnc8c7n6)cc5c5ccccc45)c4cccc-3c24)cc1
InChIInChI=1S/C62H36N2/c1-3-15-37(16-4-1)56-47-24-11-12-25-48(47)57(38-17-5-2-6-18-38)60-50-32-31-45(46-26-13-27-49(58(46)50)59(56)60)51-35-52-43-22-9-10-23-44(43)54(36-53(52)42-21-8-7-20-41(42)51)55-33-30-40-29-28-39-19-14-34-63-61(39)62(40)64-55/h1-36H
InChIKeyTVNUPFRLYZFVAI-UHFFFAOYSA-N
XLogP16.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 516.86
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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Related Compounds

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-[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-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460934
2-[10-(2,6-diphenylphenyl)anthracen-9-yl]-1,10-phenanthroline
CID 176639413
2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 168823379
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
4-[9-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenol
CID 136629852
2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 130264966
2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 145221325

Frequently Asked Questions

What is the IUPAC name of 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline?
The IUPAC name of 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline (CID 88865374) is 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline is c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4cc5c6ccccc6c(-c6ccc7ccc8cccnc8c7n6)cc5c5ccccc45)c4cccc-3c24)cc1.
What is the InChIKey of 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline?
The InChIKey is TVNUPFRLYZFVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N2/c1-3-15-37(16-4-1)56-47-24-11-12-25-48(47)57(38-17-5-2-6-18-38)60-50-32-31-45(46-26-13-27-49(58(46)50)59(56)60)51-35-52-43-22-9-10-23-44(43)54(36-53(52)42-21-8-7-20-41(42)51)55-33-30-40-29-28-39-19-14-34-63-61(39)62(40)64-55/h1-36H.
What are the key properties of 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline?
2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline has a molecular weight of 808.98 g/mol, XLogP of 16.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)chrysen-6-yl]-1,10-phenanthroline is sourced from PubChem (CID 88865374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).