20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene

C44H28N6 — CID 164589107

IUPAC20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5ccc6c(nc(-c7ccccc7)n6-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C44H28N6/c1-5-15-30(16-6-1)41-46-42(31-17-7-2-8-18-31)48-44(47-41)50-36-24-14-13-23-34(36)35-27-25-29-26-28-37-39(38(29)40(35)50)45-43(32-19-9-3-10-20-32)49(37)33-21-11-4-12-22-33/h1-28H
InChIKeyNILGSGKCVIUBNV-UHFFFAOYSA-N
MW640.75 g/mol
LogP10.46
Rot. Bonds5

About 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene

20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene (PubChem CID 164589107) has the molecular formula C44H28N6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
PubChem CID164589107
Molecular FormulaC44H28N6
Molecular Weight640.75 g/mol
Exact Mass640.24
IUPAC Name20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5ccc6c(nc(-c7ccccc7)n6-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C44H28N6/c1-5-15-30(16-6-1)41-46-42(31-17-7-2-8-18-31)48-44(47-41)50-36-24-14-13-23-34(36)35-27-25-29-26-28-37-39(38(29)40(35)50)45-43(32-19-9-3-10-20-32)49(37)33-21-11-4-12-22-33/h1-28H
InChIKeyNILGSGKCVIUBNV-UHFFFAOYSA-N
XLogP10.46
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene with MolForge

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Related Compounds

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
CID 122524170
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylimidazo[4,5-a]carbazole
CID 135248603
6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949841
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7-diphenyl-5,7,14-triazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene
CID 177077207
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),21,23,25-tridecaene
CID 135232286
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098
10-carbazol-9-yl-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 129141718
5,12-bis(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole sulfide
CID 158568390
12-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 158439679
5-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 162363120
5-phenyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 129141708

Frequently Asked Questions

What is the IUPAC name of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene?
The IUPAC name of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene (CID 164589107) is 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene.
What is the SMILES notation for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene?
The canonical SMILES for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5ccc6c(nc(-c7ccccc7)n6-c6ccccc6)c5c43)n2)cc1.
What is the InChIKey of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene?
The InChIKey is NILGSGKCVIUBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6/c1-5-15-30(16-6-1)41-46-42(31-17-7-2-8-18-31)48-44(47-41)50-36-24-14-13-23-34(36)35-27-25-29-26-28-37-39(38(29)40(35)50)45-43(32-19-9-3-10-20-32)49(37)33-21-11-4-12-22-33/h1-28H.
What are the key properties of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene?
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene has a molecular weight of 640.75 g/mol, XLogP of 10.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene is sourced from PubChem (CID 164589107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).