13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C42H26N2 — CID 134453283

IUPAC13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1cc(-c2ccc(-c3cccc4cccnc34)cc2)cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1
InChIInChI=1S/C42H26N2/c1-3-14-35-28(8-1)21-23-37-39(38-24-22-29-9-2-4-15-36(29)42(38)44-41(35)37)33-12-5-11-32(26-33)27-17-19-30(20-18-27)34-16-6-10-31-13-7-25-43-40(31)34/h1-26H
InChIKeyYPDQWEOFNGHSRG-UHFFFAOYSA-N
MW558.68 g/mol
LogP11.24
Rot. Bonds3

About 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 134453283) has the molecular formula C42H26N2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID134453283
Molecular FormulaC42H26N2
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1cc(-c2ccc(-c3cccc4cccnc34)cc2)cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1
InChIInChI=1S/C42H26N2/c1-3-14-35-28(8-1)21-23-37-39(38-24-22-29-9-2-4-15-36(29)42(38)44-41(35)37)33-12-5-11-32(26-33)27-17-19-30(20-18-27)34-16-6-10-31-13-7-25-43-40(31)34/h1-26H
InChIKeyYPDQWEOFNGHSRG-UHFFFAOYSA-N
XLogP11.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene with MolForge

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Related Compounds

8-[3-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]quinoline
CID 139394585
10-naphthalen-1-yl-5-[3-(4-phenylphenyl)phenyl]benzo[g]quinoline
CID 59183418
8-[3-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]phenyl]quinoline
CID 139394581
13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445559
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
13-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445656
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460934
10-naphthalen-2-yl-5-(3-phenylphenyl)benzo[g]quinoline
CID 59183088
9-(4-naphthalen-1-ylphenyl)-7,12-diphenylnaphtho[2,3-h]quinoline
CID 89342073
7-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]quinoline
CID 152912532
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
5-[4-(9,10-dinaphthalen-2-yl-7-phenylanthracen-2-yl)phenyl]benzo[h]quinoline
CID 58323929

Frequently Asked Questions

What is the IUPAC name of 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 134453283) is 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is c1cc(-c2ccc(-c3cccc4cccnc34)cc2)cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.
What is the InChIKey of 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is YPDQWEOFNGHSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2/c1-3-14-35-28(8-1)21-23-37-39(38-24-22-29-9-2-4-15-36(29)42(38)44-41(35)37)33-12-5-11-32(26-33)27-17-19-30(20-18-27)34-16-6-10-31-13-7-25-43-40(31)34/h1-26H.
What are the key properties of 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 558.68 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 134453283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).