22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C48H28N4 — CID 146231307

IUPAC22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESc1cc(-c2ccc(-c3ccnc4c3ccc3cccnc34)c3cccnc23)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
InChIInChI=1S/C48H28N4/c1-3-15-37-33(13-1)34-14-2-4-16-38(34)44-43(37)41-17-5-6-19-42(41)52-45(44)31-11-7-10-30(28-31)32-22-23-35(39-18-9-26-50-47(32)39)36-24-27-51-48-40(36)21-20-29-12-8-25-49-46(29)48/h1-28H
InChIKeyFWSACIIIDGTPMV-UHFFFAOYSA-N
MW660.78 g/mol
LogP12.34
Rot. Bonds3

About 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 146231307) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID146231307
Molecular FormulaC48H28N4
Molecular Weight660.78 g/mol
Exact Mass660.23
IUPAC Name22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESc1cc(-c2ccc(-c3ccnc4c3ccc3cccnc34)c3cccnc23)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
InChIInChI=1S/C48H28N4/c1-3-15-37-33(13-1)34-14-2-4-16-38(34)44-43(37)41-17-5-6-19-42(41)52-45(44)31-11-7-10-30(28-31)32-22-23-35(39-18-9-26-50-47(32)39)36-24-27-51-48-40(36)21-20-29-12-8-25-49-46(29)48/h1-28H
InChIKeyFWSACIIIDGTPMV-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_3', 'substructure': 'N/A'}

Analyze 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Related Compounds

14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231318
22-[3-[10-(1,10-phenanthrolin-5-yl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 135198932
22-[3-[10-(1,10-phenanthrolin-4-yl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[8-(1,10-phenanthrolin-4-yl)benzo[f]quinolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 159960190
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146230893
6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine
CID 146408560
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013
21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146408591
22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474703
22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474705
22-[3-(3-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 157461860
14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231315

Frequently Asked Questions

What is the IUPAC name of 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 146231307) is 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1cc(-c2ccc(-c3ccnc4c3ccc3cccnc34)c3cccnc23)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.
What is the InChIKey of 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is FWSACIIIDGTPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c1-3-15-37-33(13-1)34-14-2-4-16-38(34)44-43(37)41-17-5-6-19-42(41)52-45(44)31-11-7-10-30(28-31)32-22-23-35(39-18-9-26-50-47(32)39)36-24-27-51-48-40(36)21-20-29-12-8-25-49-46(29)48/h1-28H.
What are the key properties of 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene 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 22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 146231307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).