4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene

C41H29N3OS — CID 71023307

IUPAC4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene
SMILESCC1(C)c2cccc3c2N(c2ccccc2O3)c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)sc21
InChIInChI=1S/C41H29N3OS/c1-41(2)30-19-12-22-36-38(30)44(33-20-9-10-21-35(33)45-36)34-25-37(46-39(34)41)28-17-11-18-29(23-28)40-42-31(26-13-5-3-6-14-26)24-32(43-40)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyITLMDMWOOKTCMS-UHFFFAOYSA-N
MW611.77 g/mol
LogP11.42
Rot. Bonds4

About 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene

4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene (PubChem CID 71023307) has the molecular formula C41H29N3OS and a molecular weight of 611.77 g/mol. Its IUPAC name is 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene.

Molecular Properties

Compound Name4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene
PubChem CID71023307
Molecular FormulaC41H29N3OS
Molecular Weight611.77 g/mol
Exact Mass611.20
IUPAC Name4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene
SMILESCC1(C)c2cccc3c2N(c2ccccc2O3)c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)sc21
InChIInChI=1S/C41H29N3OS/c1-41(2)30-19-12-22-36-38(30)44(33-20-9-10-21-35(33)45-36)34-25-37(46-39(34)41)28-17-11-18-29(23-28)40-42-31(26-13-5-3-6-14-26)24-32(43-40)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyITLMDMWOOKTCMS-UHFFFAOYSA-N
XLogP11.42
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene?
The IUPAC name of 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene (CID 71023307) is 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene.
What is the SMILES notation for 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene?
The canonical SMILES for 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene is CC1(C)c2cccc3c2N(c2ccccc2O3)c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)sc21.
What is the InChIKey of 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene?
The InChIKey is ITLMDMWOOKTCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3OS/c1-41(2)30-19-12-22-36-38(30)44(33-20-9-10-21-35(33)45-36)34-25-37(46-39(34)41)28-17-11-18-29(23-28)40-42-31(26-13-5-3-6-14-26)24-32(43-40)27-15-7-4-8-16-27/h3-25H,1-2H3.
What are the key properties of 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene?
4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene has a molecular weight of 611.77 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene is sourced from PubChem (CID 71023307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).