4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine

C34H20N2O2 — CID 138651146

IUPAC4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccc5oc6ccccc6c5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C34H20N2O2/c1-3-9-21(10-4-1)26-20-27(36-34(35-26)22-11-5-2-6-12-22)23-15-16-25-31(19-23)38-30-18-17-29-32(33(25)30)24-13-7-8-14-28(24)37-29/h1-20H
InChIKeyAMOOBVFZEWNDPD-UHFFFAOYSA-N
MW488.55 g/mol
LogP9.28
Rot. Bonds3

About 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine

4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine (PubChem CID 138651146) has the molecular formula C34H20N2O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine
PubChem CID138651146
Molecular FormulaC34H20N2O2
Molecular Weight488.55 g/mol
Exact Mass488.15
IUPAC Name4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccc5oc6ccccc6c5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C34H20N2O2/c1-3-9-21(10-4-1)26-20-27(36-34(35-26)22-11-5-2-6-12-22)23-15-16-25-31(19-23)38-30-18-17-29-32(33(25)30)24-13-7-8-14-28(24)37-29/h1-20H
InChIKeyAMOOBVFZEWNDPD-UHFFFAOYSA-N
XLogP9.28
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine with MolForge

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Related Compounds

4-dibenzofuran-3-yl-6-[4-(3,5-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 138659621
2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154613600
4-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-2,6-diphenylpyridine
CID 138651380
2,4-di(dibenzofuran-2-yl)-6-dibenzofuran-3-ylpyrimidine
CID 138736794
2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]-4,6-diphenylpyrimidine
CID 164799736
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidine
CID 139304383
14-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122506
4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine
CID 153121371
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-2,6-diphenylpyrimidine
CID 154600192
4-(3-dibenzofuran-3-ylphenyl)-6-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171583600
4-(1-dibenzofuran-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 159720364

Frequently Asked Questions

What is the IUPAC name of 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine (CID 138651146) is 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)oc3ccc5oc6ccccc6c5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine?
The InChIKey is AMOOBVFZEWNDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O2/c1-3-9-21(10-4-1)26-20-27(36-34(35-26)22-11-5-2-6-12-22)23-15-16-25-31(19-23)38-30-18-17-29-32(33(25)30)24-13-7-8-14-28(24)37-29/h1-20H.
What are the key properties of 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine?
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine has a molecular weight of 488.55 g/mol, XLogP of 9.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 138651146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).