16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene

C45H28N4S — CID 163441804

IUPAC16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c4sc4c5ccccc5n(-c5ccccc5)c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C45H28N4S/c1-5-15-29(16-6-1)36-28-37(48-45(47-36)31-19-9-3-10-20-31)32-25-26-34-38(27-32)46-41(30-17-7-2-8-18-30)40-42-44(50-43(34)40)35-23-13-14-24-39(35)49(42)33-21-11-4-12-22-33/h1-28H
InChIKeyAZFISGITSYPWQK-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.00
Rot. Bonds5

About 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene

16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene (PubChem CID 163441804) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene.

Molecular Properties

Compound Name16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene
PubChem CID163441804
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c4sc4c5ccccc5n(-c5ccccc5)c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C45H28N4S/c1-5-15-29(16-6-1)36-28-37(48-45(47-36)31-19-9-3-10-20-31)32-25-26-34-38(27-32)46-41(30-17-7-2-8-18-30)40-42-44(50-43(34)40)35-23-13-14-24-39(35)49(42)33-21-11-4-12-22-33/h1-28H
InChIKeyAZFISGITSYPWQK-UHFFFAOYSA-N
XLogP12.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene with MolForge

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Related Compounds

7-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 164991756
3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 146498567
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
CID 129122989
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480609
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480611
7-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2,3,4-triphenylthieno[3,2-c]quinoline;7-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,3,4-triphenylthieno[3,2-c]quinoline;2,3,4-triphenyl-7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thieno[3,2-c]quinoline
CID 165100373
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296120
6-[4-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 156551663
17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 147474251
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 156551219
6-phenyl-11-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]quinoline;6-phenyl-11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]quinoline
CID 159724561
11-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;11-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;methane
CID 158015741

Frequently Asked Questions

What is the IUPAC name of 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene?
The IUPAC name of 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene (CID 163441804) is 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene.
What is the SMILES notation for 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene?
The canonical SMILES for 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene is c1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c4sc4c5ccccc5n(-c5ccccc5)c43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene?
The InChIKey is AZFISGITSYPWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-5-15-29(16-6-1)36-28-37(48-45(47-36)31-19-9-3-10-20-31)32-25-26-34-38(27-32)46-41(30-17-7-2-8-18-30)40-42-44(50-43(34)40)35-23-13-14-24-39(35)49(42)33-21-11-4-12-22-33/h1-28H.
What are the key properties of 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene?
16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene has a molecular weight of 656.81 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,6-diphenylpyrimidin-4-yl)-3,20-diphenyl-11-thia-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13(18),14,16,19-nonaene is sourced from PubChem (CID 163441804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).