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

C53H31N3 — CID 135198932

IUPAC22-[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
SMILESc1cc(-c2c3ccccc3c(-c3cc4cccnc4c4ncccc34)c3ccccc23)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
InChIInChI=1S/C53H31N3/c1-3-19-37-35(17-1)36-18-2-4-20-38(36)50-49(37)44-25-9-10-27-46(44)56-51(50)33-15-11-14-32(30-33)47-39-21-5-7-23-41(39)48(42-24-8-6-22-40(42)47)45-31-34-16-12-28-54-52(34)53-43(45)26-13-29-55-53/h1-31H
InChIKeyPCBZWNSZASHDKZ-UHFFFAOYSA-N
MW709.85 g/mol
LogP14.10
Rot. Bonds3

About 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

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 (PubChem CID 135198932) has the molecular formula C53H31N3 and a molecular weight of 709.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-[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
PubChem CID135198932
Molecular FormulaC53H31N3
Molecular Weight709.85 g/mol
Exact Mass709.25
IUPAC Name22-[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
SMILESc1cc(-c2c3ccccc3c(-c3cc4cccnc4c4ncccc34)c3ccccc23)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
InChIInChI=1S/C53H31N3/c1-3-19-37-35(17-1)36-18-2-4-20-38(36)50-49(37)44-25-9-10-27-46(44)56-51(50)33-15-11-14-32(30-33)47-39-21-5-7-23-41(39)48(42-24-8-6-22-40(42)47)45-31-34-16-12-28-54-52(34)53-43(45)26-13-29-55-53/h1-31H
InChIKeyPCBZWNSZASHDKZ-UHFFFAOYSA-N
XLogP14.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.85
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013
5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline
CID 167411295
22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129303447
18-(10-naphthalen-1-ylanthracen-9-yl)-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 118546448
14-[3-[7-(1,10-phenanthrolin-5-yl)triphenylen-2-yl]phenyl]-3-oxa-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 146231171
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
6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine
CID 118332209
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
11-(1,10-phenanthrolin-5-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138512954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(-c2c3ccccc3c(-c3cc4cccnc4c4ncccc34)c3ccccc23)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.
What is the InChIKey of 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?
The InChIKey is PCBZWNSZASHDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3/c1-3-19-37-35(17-1)36-18-2-4-20-38(36)50-49(37)44-25-9-10-27-46(44)56-51(50)33-15-11-14-32(30-33)47-39-21-5-7-23-41(39)48(42-24-8-6-22-40(42)47)45-31-34-16-12-28-54-52(34)53-43(45)26-13-29-55-53/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 709.85 g/mol, XLogP of 14.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135198932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).