28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C42H27N3O — CID 145377405

IUPAC28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESC1=C(n2c3c4ccccc4ccc3c3c4ccccc4c4c5ccccc5oc4c32)NC(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C42H27N3O/c1-3-14-27(15-4-1)34-25-36(44-42(43-34)28-16-5-2-6-17-28)45-39-29-18-8-7-13-26(29)23-24-33(39)37-30-19-9-10-20-31(30)38-32-21-11-12-22-35(32)46-41(38)40(37)45/h1-25,42,44H
InChIKeyMUTISMGAJRNPPL-UHFFFAOYSA-N
MW589.70 g/mol
LogP10.59
Rot. Bonds3

About 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 145377405) has the molecular formula C42H27N3O and a molecular weight of 589.70 g/mol. Its IUPAC name is 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID145377405
Molecular FormulaC42H27N3O
Molecular Weight589.70 g/mol
Exact Mass589.22
IUPAC Name28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESC1=C(n2c3c4ccccc4ccc3c3c4ccccc4c4c5ccccc5oc4c32)NC(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C42H27N3O/c1-3-14-27(15-4-1)34-25-36(44-42(43-34)28-16-5-2-6-17-28)45-39-29-18-8-7-13-26(29)23-24-33(39)37-30-19-9-10-20-31(30)38-32-21-11-12-22-35(32)46-41(38)40(37)45/h1-25,42,44H
InChIKeyMUTISMGAJRNPPL-UHFFFAOYSA-N
XLogP10.59
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

18-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-3-oxa-18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene
CID 137245418
14-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene
CID 145384335
11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144605694
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
28-(4-dibenzofuran-4-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131980150
28-[1-(4-phenylquinazolin-2-yl)dibenzothiophen-4-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131980240
28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 129149827
12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163510429
6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine
CID 156558256
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-7-phenylbenzo[a]carbazole
CID 164847928
4-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170246997
21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 136982523

Frequently Asked Questions

What is the IUPAC name of 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 145377405) is 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is C1=C(n2c3c4ccccc4ccc3c3c4ccccc4c4c5ccccc5oc4c32)NC(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is MUTISMGAJRNPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O/c1-3-14-27(15-4-1)34-25-36(44-42(43-34)28-16-5-2-6-17-28)45-39-29-18-8-7-13-26(29)23-24-33(39)37-30-19-9-10-20-31(30)38-32-21-11-12-22-35(32)46-41(38)40(37)45/h1-25,42,44H.
What are the key properties of 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 589.70 g/mol, XLogP of 10.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 145377405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).