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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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