3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C44H27N3O2 — CID 121446298

IUPAC3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c(c54)Oc4ccccc4O6)cc3)n2)cc1
InChIInChI=1S/C44H27N3O2/c1-3-13-28(14-4-1)35-27-36(29-15-5-2-6-16-29)46-44(45-35)30-23-25-31(26-24-30)47-37-20-10-9-19-34(37)40-32-17-7-8-18-33(32)42-43(41(40)47)49-39-22-12-11-21-38(39)48-42/h1-27H
InChIKeyUXSMYUCXRKVVGR-UHFFFAOYSA-N
MW629.72 g/mol
LogP11.63
Rot. Bonds4

About 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 121446298) has the molecular formula C44H27N3O2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
PubChem CID121446298
Molecular FormulaC44H27N3O2
Molecular Weight629.72 g/mol
Exact Mass629.21
IUPAC Name3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c(c54)Oc4ccccc4O6)cc3)n2)cc1
InChIInChI=1S/C44H27N3O2/c1-3-13-28(14-4-1)35-27-36(29-15-5-2-6-16-29)46-44(45-35)30-23-25-31(26-24-30)47-37-20-10-9-19-34(37)40-32-17-7-8-18-33(32)42-43(41(40)47)49-39-22-12-11-21-38(39)48-42/h1-27H
InChIKeyUXSMYUCXRKVVGR-UHFFFAOYSA-N
XLogP11.63
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 121446302
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118502129
9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361308
9-(2,6-diphenylpyrimidin-4-yl)-25-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 118667464
6-phenyl-11-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]quinoline;6-phenyl-11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]quinoline
CID 159724561
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 163838066
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913816
21-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 121422959
24-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,13,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 164836782
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 118441937
11-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;11-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;methane
CID 158015741
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480609

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The IUPAC name of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 121446298) is 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The canonical SMILES for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c(c54)Oc4ccccc4O6)cc3)n2)cc1.
What is the InChIKey of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The InChIKey is UXSMYUCXRKVVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O2/c1-3-13-28(14-4-1)35-27-36(29-15-5-2-6-16-29)46-44(45-35)30-23-25-31(26-24-30)47-37-20-10-9-19-34(37)40-32-17-7-8-18-33(32)42-43(41(40)47)49-39-22-12-11-21-38(39)48-42/h1-27H.
What are the key properties of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 629.72 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 121446298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).