7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline

C46H26N4 — CID 134559539

IUPAC7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline
SMILESc1cnc2c(c1)ccc1c(-c3c4ccccc4c(-c4c5ccccc5nc5c4ccc4cccnc45)c4ccccc34)c3ccccc3nc12
InChIInChI=1S/C46H26N4/c1-2-14-30-29(13-1)39(41-33-17-5-7-19-37(33)49-45-35(41)23-21-27-11-9-25-47-43(27)45)31-15-3-4-16-32(31)40(30)42-34-18-6-8-20-38(34)50-46-36(42)24-22-28-12-10-26-48-44(28)46/h1-26H
InChIKeyXTIICLKPISDFTG-UHFFFAOYSA-N
MW634.74 g/mol
LogP11.83
Rot. Bonds2

About 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline

7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline (PubChem CID 134559539) has the molecular formula C46H26N4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline
PubChem CID134559539
Molecular FormulaC46H26N4
Molecular Weight634.74 g/mol
Exact Mass634.22
IUPAC Name7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline
SMILESc1cnc2c(c1)ccc1c(-c3c4ccccc4c(-c4c5ccccc5nc5c4ccc4cccnc45)c4ccccc34)c3ccccc3nc12
InChIInChI=1S/C46H26N4/c1-2-14-30-29(13-1)39(41-33-17-5-7-19-37(33)49-45-35(41)23-21-27-11-9-25-47-43(27)45)31-15-3-4-16-32(31)40(30)42-34-18-6-8-20-38(34)50-46-36(42)24-22-28-12-10-26-48-44(28)46/h1-26H
InChIKeyXTIICLKPISDFTG-UHFFFAOYSA-N
XLogP11.83
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 511.83
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-triphenylen-2-ylbenzo[b][1,10]phenanthroline
CID 139446092
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
CID 139445698
7-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
CID 139446085
2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline
CID 139445594
7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559203
7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559330
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
4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
CID 71762373

Frequently Asked Questions

What is the IUPAC name of 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline?
The IUPAC name of 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline (CID 134559539) is 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline.
What is the SMILES notation for 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline?
The canonical SMILES for 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline is c1cnc2c(c1)ccc1c(-c3c4ccccc4c(-c4c5ccccc5nc5c4ccc4cccnc45)c4ccccc34)c3ccccc3nc12.
What is the InChIKey of 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline?
The InChIKey is XTIICLKPISDFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4/c1-2-14-30-29(13-1)39(41-33-17-5-7-19-37(33)49-45-35(41)23-21-27-11-9-25-47-43(27)45)31-15-3-4-16-32(31)40(30)42-34-18-6-8-20-38(34)50-46-36(42)24-22-28-12-10-26-48-44(28)46/h1-26H.
What are the key properties of 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline?
7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline has a molecular weight of 634.74 g/mol, XLogP of 11.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).