4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine

C43H30N2O2 — CID 138574344

IUPAC4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccccc2-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc1O3
InChIInChI=1S/C43H30N2O2/c1-43(2)34-20-12-11-18-31(34)33-24-40-41(25-35(33)43)46-38-22-21-29(23-39(38)47-40)30-17-9-10-19-32(30)37-26-36(27-13-5-3-6-14-27)44-42(45-37)28-15-7-4-8-16-28/h3-26H,1-2H3
InChIKeyDRHIWYGYSVXDLG-UHFFFAOYSA-N
MW606.73 g/mol
LogP11.35
Rot. Bonds4

About 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine

4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 138574344) has the molecular formula C43H30N2O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID138574344
Molecular FormulaC43H30N2O2
Molecular Weight606.73 g/mol
Exact Mass606.23
IUPAC Name4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccccc2-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc1O3
InChIInChI=1S/C43H30N2O2/c1-43(2)34-20-12-11-18-31(34)33-24-40-41(25-35(33)43)46-38-22-21-29(23-39(38)47-40)30-17-9-10-19-32(30)37-26-36(27-13-5-3-6-14-27)44-42(45-37)28-15-7-4-8-16-28/h3-26H,1-2H3
InChIKeyDRHIWYGYSVXDLG-UHFFFAOYSA-N
XLogP11.35
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine with MolForge

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Related Compounds

2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine
CID 138573631
2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138574455
4-(9,9-dimethylfluoren-2-yl)-2-[3-[7'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 146342988
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline
CID 138574402
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline
CID 138573784
2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
CID 138573640
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-phenylquinazoline
CID 138574124
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778832
9-[4-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138573376
2-[18-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl]-9-[4-[4-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]carbazole
CID 138573369

Frequently Asked Questions

What is the IUPAC name of 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine (CID 138574344) is 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccccc2-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc1O3.
What is the InChIKey of 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is DRHIWYGYSVXDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O2/c1-43(2)34-20-12-11-18-31(34)33-24-40-41(25-35(33)43)46-38-22-21-29(23-39(38)47-40)30-17-9-10-19-32(30)37-26-36(27-13-5-3-6-14-27)44-42(45-37)28-15-7-4-8-16-28/h3-26H,1-2H3.
What are the key properties of 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine?
4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 606.73 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 138574344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).