10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene

C59H39N5 — CID 163944651

IUPAC10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene
SMILESc1ccc(-c2cccc(-n3c4cccc5c4c4c(c6c(cc43)c3ccccc3n6-c3cc(-c4ccccc4)cc(-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)c3)CC5)c2)cc1
InChIInChI=1S/C59H39N5/c1-5-17-38(18-6-1)43-26-15-27-46(34-43)63-52-30-16-25-40-31-32-49-55(54(40)52)53(63)37-50-48-28-13-14-29-51(48)64(56(49)50)47-35-44(39-19-7-2-8-20-39)33-45(36-47)59-61-57(41-21-9-3-10-22-41)60-58(62-59)42-23-11-4-12-24-42/h1-30,33-37H,31-32H2
InChIKeyRUATUUQJFBGVRK-UHFFFAOYSA-N
MW818.00 g/mol
LogP14.50
Rot. Bonds7

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 163944651) has the molecular formula C59H39N5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID163944651
Molecular FormulaC59H39N5
Molecular Weight818.00 g/mol
Exact Mass817.32
IUPAC Name10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene
SMILESc1ccc(-c2cccc(-n3c4cccc5c4c4c(c6c(cc43)c3ccccc3n6-c3cc(-c4ccccc4)cc(-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)c3)CC5)c2)cc1
InChIInChI=1S/C59H39N5/c1-5-17-38(18-6-1)43-26-15-27-46(34-43)63-52-30-16-25-40-31-32-49-55(54(40)52)53(63)37-50-48-28-13-14-29-51(48)64(56(49)50)47-35-44(39-19-7-2-8-20-39)33-45(36-47)59-61-57(41-21-9-3-10-22-41)60-58(62-59)42-23-11-4-12-24-42/h1-30,33-37H,31-32H2
InChIKeyRUATUUQJFBGVRK-UHFFFAOYSA-N
XLogP14.50
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.00
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene (CID 163944651) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene is c1ccc(-c2cccc(-n3c4cccc5c4c4c(c6c(cc43)c3ccccc3n6-c3cc(-c4ccccc4)cc(-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)c3)CC5)c2)cc1.
What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is RUATUUQJFBGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N5/c1-5-17-38(18-6-1)43-26-15-27-46(34-43)63-52-30-16-25-40-31-32-49-55(54(40)52)53(63)37-50-48-28-13-14-29-51(48)64(56(49)50)47-35-44(39-19-7-2-8-20-39)33-45(36-47)59-61-57(41-21-9-3-10-22-41)60-58(62-59)42-23-11-4-12-24-42/h1-30,33-37H,31-32H2.
What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene?
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 818.00 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-22-(3-phenylphenyl)-10,22-diazahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 163944651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).