2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

C48H28N4 — CID 139445974

IUPAC2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
SMILESc1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5c(ccc6cc(-c7ccnc8c7ccc7cccnc78)ccc65)c4)nc23)cc1
InChIInChI=1S/C48H28N4/c1-2-7-29(8-3-1)44-40-10-4-5-11-43(40)52-48-41(44)22-15-31-18-23-42(51-46(31)48)35-17-20-37-33(28-35)13-12-32-27-34(16-19-36(32)37)38-24-26-50-47-39(38)21-14-30-9-6-25-49-45(30)47/h1-28H
InChIKeyZNNUVCWUOWYGDW-UHFFFAOYSA-N
MW660.78 g/mol
LogP12.34
Rot. Bonds3

About 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 139445974) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
PubChem CID139445974
Molecular FormulaC48H28N4
Molecular Weight660.78 g/mol
Exact Mass660.23
IUPAC Name2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
SMILESc1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5c(ccc6cc(-c7ccnc8c7ccc7cccnc78)ccc65)c4)nc23)cc1
InChIInChI=1S/C48H28N4/c1-2-7-29(8-3-1)44-40-10-4-5-11-43(40)52-48-41(44)22-15-31-18-23-42(51-46(31)48)35-17-20-37-33(28-35)13-12-32-27-34(16-19-36(32)37)38-24-26-50-47-39(38)21-14-30-9-6-25-49-45(30)47/h1-28H
InChIKeyZNNUVCWUOWYGDW-UHFFFAOYSA-N
XLogP12.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline
CID 139446100
7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559203
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445845
7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
7-[4-[4-(3,6-diphenylphenanthren-1-yl)phenyl]phenyl]-2-phenylbenzo[b][1,10]phenanthroline;7-[7-(6-phenylphenanthren-1-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 159833113
7-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline;7-[5-(9-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]benzo[b][1,10]phenanthroline;2-phenyl-7-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 160566107
2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445829
2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline
CID 139445594
7-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]benzo[b][1,10]phenanthroline;7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline;2-phenyl-7-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 158696446
7-phenyl-2-[6-(6-pyridin-2-yl-2-pyridinyl)quinolin-2-yl]benzo[b][1,10]phenanthroline
CID 134559802

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The IUPAC name of 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (CID 139445974) is 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.
What is the SMILES notation for 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The canonical SMILES for 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5c(ccc6cc(-c7ccnc8c7ccc7cccnc78)ccc65)c4)nc23)cc1.
What is the InChIKey of 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The InChIKey is ZNNUVCWUOWYGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c1-2-7-29(8-3-1)44-40-10-4-5-11-43(40)52-48-41(44)22-15-31-18-23-42(51-46(31)48)35-17-20-37-33(28-35)13-12-32-27-34(16-19-36(32)37)38-24-26-50-47-39(38)21-14-30-9-6-25-49-45(30)47/h1-28H.
What are the key properties of 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?
2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 660.78 g/mol, XLogP of 12.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).