20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene

C52H34N4 — CID 90223210

IUPAC20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccc7cc8c(ccn8-c8ccccc8)cc7c65)cc4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H34N4/c1-4-13-36(14-5-1)47-34-48(54-52(53-47)37-15-6-2-7-16-37)40-18-12-17-38(31-40)35-23-26-43(27-24-35)56-49-22-11-10-21-44(49)45-28-25-39-33-50-41(32-46(39)51(45)56)29-30-55(50)42-19-8-3-9-20-42/h1-34H
InChIKeyBTQVCJGVKOYHQY-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.34
Rot. Bonds6

About 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene

20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene (PubChem CID 90223210) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
PubChem CID90223210
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccc7cc8c(ccn8-c8ccccc8)cc7c65)cc4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H34N4/c1-4-13-36(14-5-1)47-34-48(54-52(53-47)37-15-6-2-7-16-37)40-18-12-17-38(31-40)35-23-26-43(27-24-35)56-49-22-11-10-21-44(49)45-28-25-39-33-50-41(32-46(39)51(45)56)29-30-55(50)42-19-8-3-9-20-42/h1-34H
InChIKeyBTQVCJGVKOYHQY-UHFFFAOYSA-N
XLogP13.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene with MolForge

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Related Compounds

20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
CID 90223094
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
CID 90222919
20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
CID 90222913
7-phenyl-20-(3-phenylphenyl)-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
CID 90223138
10-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene
CID 90223665
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,19-diphenyl-10,19,23-triazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,20-decaene
CID 90267570
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
CID 90223375
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
CID 90223389
7-phenyl-20-(9-phenylcarbazol-3-yl)-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
CID 90223118
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-1-phenylpyrrolo[2,3-a]carbazole
CID 90130670
9-[3-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 118901401

Frequently Asked Questions

What is the IUPAC name of 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene?
The IUPAC name of 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene (CID 90223210) is 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene.
What is the SMILES notation for 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene?
The canonical SMILES for 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene is c1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccc7cc8c(ccn8-c8ccccc8)cc7c65)cc4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene?
The InChIKey is BTQVCJGVKOYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-4-13-36(14-5-1)47-34-48(54-52(53-47)37-15-6-2-7-16-37)40-18-12-17-38(31-40)35-23-26-43(27-24-35)56-49-22-11-10-21-44(49)45-28-25-39-33-50-41(32-46(39)51(45)56)29-30-55(50)42-19-8-3-9-20-42/h1-34H.
What are the key properties of 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene?
20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene has a molecular weight of 714.87 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene is sourced from PubChem (CID 90223210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).