4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene

C46H31N5 — CID 90223028

IUPAC4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
SMILESCc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2ccc3ccc4ccc5c(c6ccccc6n5-c5ccccc5)c4c32)c1
InChIInChI=1S/C46H31N5/c1-30-27-35(46-48-44(33-13-5-2-6-14-33)47-45(49-46)34-15-7-3-8-16-34)29-37(28-30)50-26-25-32-22-21-31-23-24-40-42(41(31)43(32)50)38-19-11-12-20-39(38)51(40)36-17-9-4-10-18-36/h2-29H,1H3
InChIKeyZOQVSOFPZRYRIJ-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.38
Rot. Bonds5

About 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene (PubChem CID 90223028) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
PubChem CID90223028
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
SMILESCc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2ccc3ccc4ccc5c(c6ccccc6n5-c5ccccc5)c4c32)c1
InChIInChI=1S/C46H31N5/c1-30-27-35(46-48-44(33-13-5-2-6-14-33)47-45(49-46)34-15-7-3-8-16-34)29-37(28-30)50-26-25-32-22-21-31-23-24-40-42(41(31)43(32)50)38-19-11-12-20-39(38)51(40)36-17-9-4-10-18-36/h2-29H,1H3
InChIKeyZOQVSOFPZRYRIJ-UHFFFAOYSA-N
XLogP11.38
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene with MolForge

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Related Compounds

18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene
CID 90223034
14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222950
14-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;ethane
CID 144645080
14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene
CID 144645198
14-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222949
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
CID 90223365
14-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222961
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene
CID 90223081
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 90130563
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-18-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene
CID 90223661
4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylpyrrolo[3,2-c]carbazol-6-yl)phenyl]aniline
CID 118315359
14-(3-phenoxyphenyl)-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222968

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene (CID 90223028) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene.
What is the SMILES notation for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene is Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2ccc3ccc4ccc5c(c6ccccc6n5-c5ccccc5)c4c32)c1.
What is the InChIKey of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The InChIKey is ZOQVSOFPZRYRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-30-27-35(46-48-44(33-13-5-2-6-14-33)47-45(49-46)34-15-7-3-8-16-34)29-37(28-30)50-26-25-32-22-21-31-23-24-40-42(41(31)43(32)50)38-19-11-12-20-39(38)51(40)36-17-9-4-10-18-36/h2-29H,1H3.
What are the key properties of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene has a molecular weight of 653.79 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene is sourced from PubChem (CID 90223028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).