13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene

C52H30N4O2 — CID 177086391

IUPAC13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccc6ccccc6c5c4)nc(-c4cc5ccccc5c5c4oc4ccc6nc(-c7ccccc7)oc6c45)n3)cc2)cc1
InChIInChI=1S/C52H30N4O2/c1-3-11-31(12-4-1)32-19-24-35(25-20-32)49-54-50(38-26-23-34-22-21-33-13-7-9-17-39(33)41(34)30-38)56-51(55-49)42-29-37-16-8-10-18-40(37)45-46-44(57-47(42)45)28-27-43-48(46)58-52(53-43)36-14-5-2-6-15-36/h1-30H
InChIKeyLJWKNEIIHORLNB-UHFFFAOYSA-N
MW742.84 g/mol
LogP13.71
Rot. Bonds5

About 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene

13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene (PubChem CID 177086391) has the molecular formula C52H30N4O2 and a molecular weight of 742.84 g/mol. Its IUPAC name is 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene.

Molecular Properties

Compound Name13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
PubChem CID177086391
Molecular FormulaC52H30N4O2
Molecular Weight742.84 g/mol
Exact Mass742.24
IUPAC Name13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccc6ccccc6c5c4)nc(-c4cc5ccccc5c5c4oc4ccc6nc(-c7ccccc7)oc6c45)n3)cc2)cc1
InChIInChI=1S/C52H30N4O2/c1-3-11-31(12-4-1)32-19-24-35(25-20-32)49-54-50(38-26-23-34-22-21-33-13-7-9-17-39(33)41(34)30-38)56-51(55-49)42-29-37-16-8-10-18-40(37)45-46-44(57-47(42)45)28-27-43-48(46)58-52(53-43)36-14-5-2-6-15-36/h1-30H
InChIKeyLJWKNEIIHORLNB-UHFFFAOYSA-N
XLogP13.71
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene with MolForge

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Related Compounds

13-[4-(3-dibenzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
CID 177086194
13-(4-dibenzofuran-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
CID 177086383
5-phenyl-18-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085831
18-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085851
5-naphthalen-1-yl-18-(4-phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085818
18-[4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086163
18-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086385
18-[4-naphthalen-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085742
18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086070
14-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631445
9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764233
14-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631408

Frequently Asked Questions

What is the IUPAC name of 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene?
The IUPAC name of 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene (CID 177086391) is 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene.
What is the SMILES notation for 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene?
The canonical SMILES for 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene is c1ccc(-c2ccc(-c3nc(-c4ccc5ccc6ccccc6c5c4)nc(-c4cc5ccccc5c5c4oc4ccc6nc(-c7ccccc7)oc6c45)n3)cc2)cc1.
What is the InChIKey of 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene?
The InChIKey is LJWKNEIIHORLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O2/c1-3-11-31(12-4-1)32-19-24-35(25-20-32)49-54-50(38-26-23-34-22-21-33-13-7-9-17-39(33)41(34)30-38)56-51(55-49)42-29-37-16-8-10-18-40(37)45-46-44(57-47(42)45)28-27-43-48(46)58-52(53-43)36-14-5-2-6-15-36/h1-30H.
What are the key properties of 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene?
13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene has a molecular weight of 742.84 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene is sourced from PubChem (CID 177086391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).