9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene

C40H27N3O — CID 129305340

IUPAC9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
SMILESC1=C(c2ccccc2)NC(c2ccccc2)=NC1c1cccc(-n2c3ccccc3c3c4ccc5ccccc5c4oc32)c1
InChIInChI=1S/C40H27N3O/c1-3-13-27(14-4-1)34-25-35(42-39(41-34)28-15-5-2-6-16-28)29-17-11-18-30(24-29)43-36-21-10-9-20-32(36)37-33-23-22-26-12-7-8-19-31(26)38(33)44-40(37)43/h1-25,35H,(H,41,42)
InChIKeyUGIVHKGYCZXNEA-UHFFFAOYSA-N
MW565.68 g/mol
LogP9.82
Rot. Bonds4

About 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene

9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene (PubChem CID 129305340) has the molecular formula C40H27N3O and a molecular weight of 565.68 g/mol. Its IUPAC name is 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
PubChem CID129305340
Molecular FormulaC40H27N3O
Molecular Weight565.68 g/mol
Exact Mass565.22
IUPAC Name9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
SMILESC1=C(c2ccccc2)NC(c2ccccc2)=NC1c1cccc(-n2c3ccccc3c3c4ccc5ccccc5c4oc32)c1
InChIInChI=1S/C40H27N3O/c1-3-13-27(14-4-1)34-25-35(42-39(41-34)28-15-5-2-6-16-28)29-17-11-18-30(24-29)43-36-21-10-9-20-32(36)37-33-23-22-26-12-7-8-19-31(26)38(33)44-40(37)43/h1-25,35H,(H,41,42)
InChIKeyUGIVHKGYCZXNEA-UHFFFAOYSA-N
XLogP9.82
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene with MolForge

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Related Compounds

9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
CID 129254610
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
9-[4-[4-(4-carbazol-9-ylphenyl)-2-(4-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]carbazole
CID 168812688
9-[4-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]carbazole
CID 123838452
6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine
CID 170131820
5-[3-(4-naphtho[1,2-b][1]benzofuran-8-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 166915890
3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 163798768
9-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)dibenzofuran-4-yl]carbazole
CID 166670199
12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163536905
3-[3-(4-phenylphenyl)phenyl]-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 122465787
11-[3-(5-phenyl-2,3-dihydro-1H-1,2,4-triazol-3-yl)phenyl]benzo[a]carbazole
CID 130181172
9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702509

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?
The IUPAC name of 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene (CID 129305340) is 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene.
What is the SMILES notation for 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?
The canonical SMILES for 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene is C1=C(c2ccccc2)NC(c2ccccc2)=NC1c1cccc(-n2c3ccccc3c3c4ccc5ccccc5c4oc32)c1.
What is the InChIKey of 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?
The InChIKey is UGIVHKGYCZXNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3O/c1-3-13-27(14-4-1)34-25-35(42-39(41-34)28-15-5-2-6-16-28)29-17-11-18-30(24-29)43-36-21-10-9-20-32(36)37-33-23-22-26-12-7-8-19-31(26)38(33)44-40(37)43/h1-25,35H,(H,41,42).
What are the key properties of 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?
9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene has a molecular weight of 565.68 g/mol, XLogP of 9.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene is sourced from PubChem (CID 129305340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).