11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C51H32N4S — CID 170063848

IUPAC11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7sc6c6c7ccccc7n(-c7ccccc7)c56)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H32N4S/c1-4-14-35(15-5-1)42-32-43(53-51(52-42)38-16-6-2-7-17-38)36-28-24-33(25-29-36)34-26-30-37(31-27-34)47-49-46(50-48(54-47)41-21-11-13-23-45(41)56-50)40-20-10-12-22-44(40)55(49)39-18-8-3-9-19-39/h1-32H
InChIKeyMZAUZTRTGMDITK-UHFFFAOYSA-N
MW732.91 g/mol
LogP13.67
Rot. Bonds6

About 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 170063848) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID170063848
Molecular FormulaC51H32N4S
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7sc6c6c7ccccc7n(-c7ccccc7)c56)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H32N4S/c1-4-14-35(15-5-1)42-32-43(53-51(52-42)38-16-6-2-7-17-38)36-28-24-33(25-29-36)34-26-30-37(31-27-34)47-49-46(50-48(54-47)41-21-11-13-23-45(41)56-50)40-20-10-12-22-44(40)55(49)39-18-8-3-9-19-39/h1-32H
InChIKeyMZAUZTRTGMDITK-UHFFFAOYSA-N
XLogP13.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170063843
9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170063839
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635083
5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 163514642
18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 160632036
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-phenyl-6-[4-[4-[6-phenyl-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]indolo[2,3-c]quinoline
CID 156551745
24-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 159462123
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,20-diphenyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170064411
6-[4-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 156551663
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 170063848) is 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7sc6c6c7ccccc7n(-c7ccccc7)c56)cc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is MZAUZTRTGMDITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-14-35(15-5-1)42-32-43(53-51(52-42)38-16-6-2-7-17-38)36-28-24-33(25-29-36)34-26-30-37(31-27-34)47-49-46(50-48(54-47)41-21-11-13-23-45(41)56-50)40-20-10-12-22-44(40)55(49)39-18-8-3-9-19-39/h1-32H.
What are the key properties of 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 732.91 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 170063848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).