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

C53H34N4 — CID 147474251

IUPAC17-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c5ccc5c4c4ccccc4n5-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C53H34N4/c1-5-15-36(16-6-1)45-34-46(37-17-7-2-8-18-37)56-53(55-45)39-27-25-35(26-28-39)40-29-30-42-43-31-32-49-50(51(43)52(54-47(42)33-40)38-19-9-3-10-20-38)44-23-13-14-24-48(44)57(49)41-21-11-4-12-22-41/h1-34H
InChIKeyFCJIPHWLCNSVOI-UHFFFAOYSA-N
MW726.88 g/mol
LogP13.61
Rot. Bonds6

About 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

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 (PubChem CID 147474251) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[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
PubChem CID147474251
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name17-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c5ccc5c4c4ccccc4n5-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C53H34N4/c1-5-15-36(16-6-1)45-34-46(37-17-7-2-8-18-37)56-53(55-45)39-27-25-35(26-28-39)40-29-30-42-43-31-32-49-50(51(43)52(54-47(42)33-40)38-19-9-3-10-20-38)44-23-13-14-24-48(44)57(49)41-21-11-4-12-22-41/h1-34H
InChIKeyFCJIPHWLCNSVOI-UHFFFAOYSA-N
XLogP13.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-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 149267202
19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 166584415
9-phenyl-14-[4-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122211
15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 166584557
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 166584665
14-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-phenyl-14-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-phenyl-14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 157319592
14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122210
17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-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 147592306
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,18-diphenyl-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene
CID 166584420
9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 166584393
17-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 166584322
9,21-diphenyl-17-(9,9'-spirobi[fluorene]-2-yl)-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 166584583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c5ccc5c4c4ccccc4n5-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is FCJIPHWLCNSVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-5-15-36(16-6-1)45-34-46(37-17-7-2-8-18-37)56-53(55-45)39-27-25-35(26-28-39)40-29-30-42-43-31-32-49-50(51(43)52(54-47(42)33-40)38-19-9-3-10-20-38)44-23-13-14-24-48(44)57(49)41-21-11-4-12-22-41/h1-34H.
What are the key properties of 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?
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 has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147474251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).