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

C44H26N4O2 — CID 177086097

IUPAC5-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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccc6oc7ccc8oc(-c9ccccc9)nc8c7c6c5c4)n3)cc2)cc1
InChIInChI=1S/C44H26N4O2/c1-4-10-27(11-5-1)28-16-19-31(20-17-28)42-46-41(30-12-6-2-7-13-30)47-43(48-42)33-21-18-29-22-23-35-38(34(29)26-33)39-36(49-35)24-25-37-40(39)45-44(50-37)32-14-8-3-9-15-32/h1-26H
InChIKeyMPIQTHASSQFQFF-UHFFFAOYSA-N
MW642.72 g/mol
LogP11.40
Rot. Bonds5

About 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

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 (PubChem CID 177086097) has the molecular formula C44H26N4O2 and a molecular weight of 642.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID177086097
Molecular FormulaC44H26N4O2
Molecular Weight642.72 g/mol
Exact Mass642.21
IUPAC Name5-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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccc6oc7ccc8oc(-c9ccccc9)nc8c7c6c5c4)n3)cc2)cc1
InChIInChI=1S/C44H26N4O2/c1-4-10-27(11-5-1)28-16-19-31(20-17-28)42-46-41(30-12-6-2-7-13-30)47-43(48-42)33-21-18-29-22-23-35-38(34(29)26-33)39-36(49-35)24-25-37-40(39)45-44(50-37)32-14-8-3-9-15-32/h1-26H
InChIKeyMPIQTHASSQFQFF-UHFFFAOYSA-N
XLogP11.40
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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
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
5-phenyl-16-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-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 177086152
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-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-(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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccc6oc7ccc8oc(-c9ccccc9)nc8c7c6c5c4)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is MPIQTHASSQFQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O2/c1-4-10-27(11-5-1)28-16-19-31(20-17-28)42-46-41(30-12-6-2-7-13-30)47-43(48-42)33-21-18-29-22-23-35-38(34(29)26-33)39-36(49-35)24-25-37-40(39)45-44(50-37)32-14-8-3-9-15-32/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 642.72 g/mol, XLogP of 11.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177086097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).