9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

C56H34N4 — CID 129176316

IUPAC9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C56H34N4/c1-4-18-35(19-5-1)53-48-34-46(40-26-12-13-27-41(40)51(48)47-32-38-24-10-11-25-39(38)33-49(47)57-53)50-42-28-14-16-30-44(42)52(45-31-17-15-29-43(45)50)56-59-54(36-20-6-2-7-21-36)58-55(60-56)37-22-8-3-9-23-37/h1-34H
InChIKeyXAANELNVSPMNKC-UHFFFAOYSA-N
MW762.92 g/mol
LogP14.52
Rot. Bonds5

About 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (PubChem CID 129176316) has the molecular formula C56H34N4 and a molecular weight of 762.92 g/mol. Its IUPAC name is 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.

Molecular Properties

Compound Name9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
PubChem CID129176316
Molecular FormulaC56H34N4
Molecular Weight762.92 g/mol
Exact Mass762.28
IUPAC Name9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C56H34N4/c1-4-18-35(19-5-1)53-48-34-46(40-26-12-13-27-41(40)51(48)47-32-38-24-10-11-25-39(38)33-49(47)57-53)50-42-28-14-16-30-44(42)52(45-31-17-15-29-43(45)50)56-59-54(36-20-6-2-7-21-36)58-55(60-56)37-22-8-3-9-23-37/h1-34H
InChIKeyXAANELNVSPMNKC-UHFFFAOYSA-N
XLogP14.52
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 514.52
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'}

Analyze 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene with MolForge

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Related Compounds

12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176197
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
14-phenyl-18-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129176277
9,9-dimethyl-7-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]fluorene-2-carbonitrile
CID 129183053
9-phenyl-6-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]carbazole-3-carbonitrile
CID 129176292
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 138605623
6-naphthalen-2-yl-8-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665789
5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine
CID 147493309
6-naphthalen-2-yl-8-[4-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666016
6-naphthalen-2-yl-8-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666018
8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 123166105
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703566

Frequently Asked Questions

What is the IUPAC name of 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The IUPAC name of 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (CID 129176316) is 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.
What is the SMILES notation for 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The canonical SMILES for 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)c4ccccc34)n2)cc1.
What is the InChIKey of 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The InChIKey is XAANELNVSPMNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4/c1-4-18-35(19-5-1)53-48-34-46(40-26-12-13-27-41(40)51(48)47-32-38-24-10-11-25-39(38)33-49(47)57-53)50-42-28-14-16-30-44(42)52(45-31-17-15-29-43(45)50)56-59-54(36-20-6-2-7-21-36)58-55(60-56)37-22-8-3-9-23-37/h1-34H.
What are the key properties of 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene has a molecular weight of 762.92 g/mol, XLogP of 14.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is sourced from PubChem (CID 129176316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).