20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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

C46H32N4 — CID 144645274

IUPAC20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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
SMILESC1=C(c2ccccc2)N=C(c2cccc(-n3c4ccccc4c4ccc5cc6c(ccn6-c6ccccc6)cc5c43)c2)NC1c1ccccc1
InChIInChI=1S/C46H32N4/c1-4-13-31(14-5-1)41-30-42(32-15-6-2-7-16-32)48-46(47-41)35-17-12-20-37(27-35)50-43-22-11-10-21-38(43)39-24-23-33-29-44-34(28-40(33)45(39)50)25-26-49(44)36-18-8-3-9-19-36/h1-30,41H,(H,47,48)
InChIKeySQGKQVVCXSKHCA-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.01
Rot. Bonds5

About 20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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 144645274) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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 CID144645274
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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
SMILESC1=C(c2ccccc2)N=C(c2cccc(-n3c4ccccc4c4ccc5cc6c(ccn6-c6ccccc6)cc5c43)c2)NC1c1ccccc1
InChIInChI=1S/C46H32N4/c1-4-13-31(14-5-1)41-30-42(32-15-6-2-7-16-32)48-46(47-41)35-17-12-20-37(27-35)50-43-22-11-10-21-38(43)39-24-23-33-29-44-34(28-40(33)45(39)50)25-26-49(44)36-18-8-3-9-19-36/h1-30,41H,(H,47,48)
InChIKeySQGKQVVCXSKHCA-UHFFFAOYSA-N
XLogP11.01
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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

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
16-[3-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 137047687
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
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
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
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
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-(4,6-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
7-[4-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-3-phenanthren-2-ylbenzo[c]carbazole
CID 137214905
20-isoquinolin-4-yl-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 90223230
10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 163455367
triphenyl-[4-(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-nonaen-20-yl)phenyl]silane
CID 90222904

Frequently Asked Questions

What is the IUPAC name of 20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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 144645274) is 20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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 C1=C(c2ccccc2)N=C(c2cccc(-n3c4ccccc4c4ccc5cc6c(ccn6-c6ccccc6)cc5c43)c2)NC1c1ccccc1.
What is the InChIKey of 20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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 SQGKQVVCXSKHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-4-13-31(14-5-1)41-30-42(32-15-6-2-7-16-32)48-46(47-41)35-17-12-20-37(27-35)50-43-22-11-10-21-38(43)39-24-23-33-29-44-34(28-40(33)45(39)50)25-26-49(44)36-18-8-3-9-19-36/h1-30,41H,(H,47,48).
What are the key properties of 20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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 640.79 g/mol, XLogP of 11.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)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 144645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).