10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C36H23N3O — CID 118362682

IUPAC10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESC1=Cc2cc3c(cc2Oc2ccccc21)c1ccccc1n3-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C36H23N3O/c1-3-11-24(12-4-1)30-23-35(38-36(37-30)26-14-5-2-6-15-26)39-31-17-9-8-16-28(31)29-22-34-27(21-32(29)39)20-19-25-13-7-10-18-33(25)40-34/h1-23H
InChIKeyIKLQOKNUGQLLBX-UHFFFAOYSA-N
MW513.60 g/mol
LogP9.18
Rot. Bonds3

About 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 118362682) has the molecular formula C36H23N3O and a molecular weight of 513.60 g/mol. Its IUPAC name is 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID118362682
Molecular FormulaC36H23N3O
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESC1=Cc2cc3c(cc2Oc2ccccc21)c1ccccc1n3-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C36H23N3O/c1-3-11-24(12-4-1)30-23-35(38-36(37-30)26-14-5-2-6-15-26)39-31-17-9-8-16-28(31)29-22-34-27(21-32(29)39)20-19-25-13-7-10-18-33(25)40-34/h1-23H
InChIKeyIKLQOKNUGQLLBX-UHFFFAOYSA-N
XLogP9.18
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Related Compounds

3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 167138042
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole;7-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-b]carbazole
CID 158545960
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179
5-phenyl-11-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[3,2-b]carbazole
CID 139496867
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid
CID 140873197
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 163788873
3-[9-[2-phenyl-6-[3-[4-[4-[3-[6-phenyl-2-[3-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidin-4-yl]carbazol-3-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 137445193
N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;3-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 161375689
16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122465610

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 118362682) is 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene is C1=Cc2cc3c(cc2Oc2ccccc21)c1ccccc1n3-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is IKLQOKNUGQLLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3O/c1-3-11-24(12-4-1)30-23-35(38-36(37-30)26-14-5-2-6-15-26)39-31-17-9-8-16-28(31)29-22-34-27(21-32(29)39)20-19-25-13-7-10-18-33(25)40-34/h1-23H.
What are the key properties of 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 513.60 g/mol, XLogP of 9.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 118362682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).