18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

C52H30N4OS — CID 177086052

IUPAC18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccc6sc7ccc8oc(-c9ccccc9)nc8c7c6c5c4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C52H30N4OS/c1-3-11-31(12-4-1)32-19-22-34(23-20-32)49-54-50(56-51(55-49)42-29-36-15-7-8-16-38(36)39-17-9-10-18-40(39)42)37-24-21-33-25-27-44-46(41(33)30-37)47-45(58-44)28-26-43-48(47)53-52(57-43)35-13-5-2-6-14-35/h1-30H
InChIKeyMARYORFOVWKPGD-UHFFFAOYSA-N
MW758.91 g/mol
LogP14.18
Rot. Bonds5

About 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (PubChem CID 177086052) has the molecular formula C52H30N4OS and a molecular weight of 758.91 g/mol. Its IUPAC name is 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
PubChem CID177086052
Molecular FormulaC52H30N4OS
Molecular Weight758.91 g/mol
Exact Mass758.21
IUPAC Name18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccc6sc7ccc8oc(-c9ccccc9)nc8c7c6c5c4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C52H30N4OS/c1-3-11-31(12-4-1)32-19-22-34(23-20-32)49-54-50(56-51(55-49)42-29-36-15-7-8-16-38(36)39-17-9-10-18-40(39)42)37-24-21-33-25-27-44-46(41(33)30-37)47-45(58-44)28-26-43-48(47)53-52(57-43)35-13-5-2-6-14-35/h1-30H
InChIKeyMARYORFOVWKPGD-UHFFFAOYSA-N
XLogP14.18
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085872
18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086206
18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085945
17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086299
18-[4-(4-carbazol-9-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086167
18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086256
5-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086097
18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 177086411
5-phenyl-18-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086271
4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455898
18-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-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 177085870
16-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086323

Frequently Asked Questions

What is the IUPAC name of 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The IUPAC name of 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (CID 177086052) is 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.
What is the SMILES notation for 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The canonical SMILES for 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is c1ccc(-c2ccc(-c3nc(-c4ccc5ccc6sc7ccc8oc(-c9ccccc9)nc8c7c6c5c4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1.
What is the InChIKey of 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The InChIKey is MARYORFOVWKPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4OS/c1-3-11-31(12-4-1)32-19-22-34(23-20-32)49-54-50(56-51(55-49)42-29-36-15-7-8-16-38(36)39-17-9-10-18-40(39)42)37-24-21-33-25-27-44-46(41(33)30-37)47-45(58-44)28-26-43-48(47)53-52(57-43)35-13-5-2-6-14-35/h1-30H.
What are the key properties of 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene has a molecular weight of 758.91 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177086052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).