4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine

C46H30N2O — CID 167595449

IUPAC4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESC1=CC2c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)ccc3-c3cc4oc5ccccc5c4cc3C2C=C1
InChIInChI=1S/C46H30N2O/c1-3-12-29(13-4-1)31-16-11-17-32(24-31)42-28-43(48-46(47-42)30-14-5-2-6-15-30)33-22-23-36-38(25-33)34-18-7-8-19-35(34)39-26-41-37-20-9-10-21-44(37)49-45(41)27-40(36)39/h1-28,34-35H
InChIKeyIZRSNYUIZMTAPV-UHFFFAOYSA-N
MW626.76 g/mol
LogP12.02
Rot. Bonds4

About 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine

4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 167595449) has the molecular formula C46H30N2O and a molecular weight of 626.76 g/mol. Its IUPAC name is 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
PubChem CID167595449
Molecular FormulaC46H30N2O
Molecular Weight626.76 g/mol
Exact Mass626.24
IUPAC Name4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESC1=CC2c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)ccc3-c3cc4oc5ccccc5c4cc3C2C=C1
InChIInChI=1S/C46H30N2O/c1-3-12-29(13-4-1)31-16-11-17-32(24-31)42-28-43(48-46(47-42)30-14-5-2-6-15-30)33-22-23-36-38(25-33)34-18-7-8-19-35(34)39-26-41-37-20-9-10-21-44(37)49-45(41)27-40(36)39/h1-28,34-35H
InChIKeyIZRSNYUIZMTAPV-UHFFFAOYSA-N
XLogP12.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
4-(3-dibenzofuran-3-ylphenyl)-6-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171583600
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160871906
2-[11-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
CID 165151512
4-dibenzofuran-3-yl-6-[4-(3,5-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 138659621
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 167567887
4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-dibenzofuran-2-ylphenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 153316082
4-(4-dibenzofuran-2-ylphenyl)-2-[11-[4-(4-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 165150739
2-dibenzofuran-3-yl-4-[3-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 154613642
2-dibenzofuran-3-yl-4-(4-dibenzofuran-3-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850143
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837493

Frequently Asked Questions

What is the IUPAC name of 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 167595449) is 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine is C1=CC2c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)ccc3-c3cc4oc5ccccc5c4cc3C2C=C1.
What is the InChIKey of 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is IZRSNYUIZMTAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O/c1-3-12-29(13-4-1)31-16-11-17-32(24-31)42-28-43(48-46(47-42)30-14-5-2-6-15-30)33-22-23-36-38(25-33)34-18-7-8-19-35(34)39-26-41-37-20-9-10-21-44(37)49-45(41)27-40(36)39/h1-28,34-35H.
What are the key properties of 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 626.76 g/mol, XLogP of 12.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 167595449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).