2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine

C43H32N2O — CID 137420533

IUPAC2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESCC1(C)c2ccc(-c3ccc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)cc3)cc2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C43H32N2O/c1-43(2)34-22-21-31(25-33(34)40-35(43)23-24-39-41(40)32-15-9-10-16-38(32)46-39)27-17-19-30(20-18-27)42-44-36(28-11-5-3-6-12-28)26-37(45-42)29-13-7-4-8-14-29/h3-26,42,44H,1-2H3
InChIKeyYPDQGONEOOZUJM-UHFFFAOYSA-N
MW592.74 g/mol
LogP10.69
Rot. Bonds4

About 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine

2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine (PubChem CID 137420533) has the molecular formula C43H32N2O and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
PubChem CID137420533
Molecular FormulaC43H32N2O
Molecular Weight592.74 g/mol
Exact Mass592.25
IUPAC Name2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESCC1(C)c2ccc(-c3ccc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)cc3)cc2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C43H32N2O/c1-43(2)34-22-21-31(25-33(34)40-35(43)23-24-39-41(40)32-15-9-10-16-38(32)46-39)27-17-19-30(20-18-27)42-44-36(28-11-5-3-6-12-28)26-37(45-42)29-13-7-4-8-14-29/h3-26,42,44H,1-2H3
InChIKeyYPDQGONEOOZUJM-UHFFFAOYSA-N
XLogP10.69
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 510.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine
CID 154947456
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenylpyridine;4-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyridine;2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenylpyrimidine;4-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine;2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160819409
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
CID 167167379
4,6-diphenyl-2-(4-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-18-ylphenyl)-1,2-dihydropyrimidine
CID 134305269
CID 166902294
CID 166902294
ethane;17,17,34,34-tetramethyl-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene
CID 142357713
N-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-3-phenylaniline
CID 134392877
2-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 158811091
14,14-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 134392874
6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine
CID 156558256
4,6-diphenyl-2-[4-[2-(4-phenylphenyl)propan-2-yl]phenyl]-1,2-dihydropyrimidine
CID 130392498

Frequently Asked Questions

What is the IUPAC name of 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The IUPAC name of 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine (CID 137420533) is 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The canonical SMILES for 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine is CC1(C)c2ccc(-c3ccc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)cc3)cc2-c2c1ccc1oc3ccccc3c21.
What is the InChIKey of 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The InChIKey is YPDQGONEOOZUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O/c1-43(2)34-22-21-31(25-33(34)40-35(43)23-24-39-41(40)32-15-9-10-16-38(32)46-39)27-17-19-30(20-18-27)42-44-36(28-11-5-3-6-12-28)26-37(45-42)29-13-7-4-8-14-29/h3-26,42,44H,1-2H3.
What are the key properties of 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine has a molecular weight of 592.74 g/mol, XLogP of 10.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 137420533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).