2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline

C98H60N4 — CID 157088879

IUPAC2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)nc4c3cc(-c3cc5ccccc5c5ccccc35)c3ccccc34)cc2)nc1.c1ccc2c(c1)cc(-c1cc(-c3ccncc3)c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3n1)c1ccccc12
InChIInChI=1S/C52H32N2.C46H28N2/c1-3-15-37-35(13-1)29-46(41-19-7-5-17-39(37)41)47-31-49-45(33-24-26-34(27-25-33)50-23-11-12-28-53-50)32-51(54-52(49)44-22-10-9-21-43(44)47)48-30-36-14-2-4-16-38(36)40-18-6-8-20-42(40)48;1-3-13-32-30(11-1)25-41(36-17-7-5-15-34(32)36)42-27-44-40(29-21-23-47-24-22-29)28-45(48-46(44)39-20-10-9-19-38(39)42)43-26-31-12-2-4-14-33(31)35-16-6-8-18-37(35)43/h1-32H;1-28H
InChIKeyAEKNOJCNKWVKDR-UHFFFAOYSA-N
MW1293.59 g/mol
LogP26.46
Rot. Bonds7

About 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline

2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline (PubChem CID 157088879) has the molecular formula C98H60N4 and a molecular weight of 1293.59 g/mol. Its IUPAC name is 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline.

Molecular Properties

Compound Name2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline
PubChem CID157088879
Molecular FormulaC98H60N4
Molecular Weight1293.59 g/mol
Exact Mass1292.48
IUPAC Name2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)nc4c3cc(-c3cc5ccccc5c5ccccc35)c3ccccc34)cc2)nc1.c1ccc2c(c1)cc(-c1cc(-c3ccncc3)c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3n1)c1ccccc12
InChIInChI=1S/C52H32N2.C46H28N2/c1-3-15-37-35(13-1)29-46(41-19-7-5-17-39(37)41)47-31-49-45(33-24-26-34(27-25-33)50-23-11-12-28-53-50)32-51(54-52(49)44-22-10-9-21-43(44)47)48-30-36-14-2-4-16-38(36)40-18-6-8-20-42(40)48;1-3-13-32-30(11-1)25-41(36-17-7-5-15-34(32)36)42-27-44-40(29-21-23-47-24-22-29)28-45(48-46(44)39-20-10-9-19-38(39)42)43-26-31-12-2-4-14-33(31)35-16-6-8-18-37(35)43/h1-32H;1-28H
InChIKeyAEKNOJCNKWVKDR-UHFFFAOYSA-N
XLogP26.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001293.59
LogP ≤ 526.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline?
The IUPAC name of 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline (CID 157088879) is 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline.
What is the SMILES notation for 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline?
The canonical SMILES for 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline is c1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)nc4c3cc(-c3cc5ccccc5c5ccccc35)c3ccccc34)cc2)nc1.c1ccc2c(c1)cc(-c1cc(-c3ccncc3)c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3n1)c1ccccc12.
What is the InChIKey of 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline?
The InChIKey is AEKNOJCNKWVKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2.C46H28N2/c1-3-15-37-35(13-1)29-46(41-19-7-5-17-39(37)41)47-31-49-45(33-24-26-34(27-25-33)50-23-11-12-28-53-50)32-51(54-52(49)44-22-10-9-21-43(44)47)48-30-36-14-2-4-16-38(36)40-18-6-8-20-42(40)48;1-3-13-32-30(11-1)25-41(36-17-7-5-15-34(32)36)42-27-44-40(29-21-23-47-24-22-29)28-45(48-46(44)39-20-10-9-19-38(39)42)43-26-31-12-2-4-14-33(31)35-16-6-8-18-37(35)43/h1-32H;1-28H.
What are the key properties of 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline?
2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline has a molecular weight of 1293.59 g/mol, XLogP of 26.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline is sourced from PubChem (CID 157088879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).