4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine

C43H32N2O — CID 137420522

IUPAC4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)C2=CC=C3Oc4ccccc4C3C2c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21
InChIInChI=1S/C43H32N2O/c1-43(2)34-23-24-39-41(33-15-9-10-16-38(33)46-39)40(34)32-22-21-31(25-35(32)43)27-17-19-29(20-18-27)37-26-36(28-11-5-3-6-12-28)44-42(45-37)30-13-7-4-8-14-30/h3-26,40-41H,1-2H3
InChIKeyYEGLJBGDCANTFH-UHFFFAOYSA-N
MW592.74 g/mol
LogP10.52
Rot. Bonds4

About 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine

4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 137420522) has the molecular formula C43H32N2O and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID137420522
Molecular FormulaC43H32N2O
Molecular Weight592.74 g/mol
Exact Mass592.25
IUPAC Name4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)C2=CC=C3Oc4ccccc4C3C2c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21
InChIInChI=1S/C43H32N2O/c1-43(2)34-23-24-39-41(33-15-9-10-16-38(33)46-39)40(34)32-22-21-31(25-35(32)43)27-17-19-29(20-18-27)37-26-36(28-11-5-3-6-12-28)44-42(45-37)30-13-7-4-8-14-30/h3-26,40-41H,1-2H3
InChIKeyYEGLJBGDCANTFH-UHFFFAOYSA-N
XLogP10.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine with MolForge

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Related Compounds

4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 166995669
2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163723594
4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 167344610
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
2-phenyl-4-[11-[2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)pyrimidin-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]-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)pyrimidine
CID 165150791
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163428820
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[6-phenyl-2-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163428819
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2-[3-[3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167381341

Frequently Asked Questions

What is the IUPAC name of 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine (CID 137420522) is 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine is CC1(C)C2=CC=C3Oc4ccccc4C3C2c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21.
What is the InChIKey of 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is YEGLJBGDCANTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O/c1-43(2)34-23-24-39-41(33-15-9-10-16-38(33)46-39)40(34)32-22-21-31(25-35(32)43)27-17-19-29(20-18-27)37-26-36(28-11-5-3-6-12-28)44-42(45-37)30-13-7-4-8-14-30/h3-26,40-41H,1-2H3.
What are the key properties of 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine?
4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 592.74 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,10,12,15(20),16,18-octaen-17-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 137420522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).