17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene

C40H25N3S — CID 130444635

IUPAC17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
SMILESC1=CN(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c2cccc3cc4sc5ccccc5c4c1c23
InChIInChI=1S/C40H25N3S/c1-3-11-26(12-4-1)33-25-34(27-13-5-2-6-14-27)42-40(41-33)29-16-9-17-30(23-29)43-22-21-32-38-28(15-10-19-35(38)43)24-37-39(32)31-18-7-8-20-36(31)44-37/h1-25H
InChIKeyAWLCQUQMKNZNQR-UHFFFAOYSA-N
MW579.73 g/mol
LogP11.12
Rot. Bonds4

About 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene

17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene (PubChem CID 130444635) has the molecular formula C40H25N3S and a molecular weight of 579.73 g/mol. Its IUPAC name is 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene.

Molecular Properties

Compound Name17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
PubChem CID130444635
Molecular FormulaC40H25N3S
Molecular Weight579.73 g/mol
Exact Mass579.18
IUPAC Name17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
SMILESC1=CN(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c2cccc3cc4sc5ccccc5c4c1c23
InChIInChI=1S/C40H25N3S/c1-3-11-26(12-4-1)33-25-34(27-13-5-2-6-14-27)42-40(41-33)29-16-9-17-30(23-29)43-22-21-32-38-28(15-10-19-35(38)43)24-37-39(32)31-18-7-8-20-36(31)44-37/h1-25H
InChIKeyAWLCQUQMKNZNQR-UHFFFAOYSA-N
XLogP11.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?
The IUPAC name of 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene (CID 130444635) is 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene.
What is the SMILES notation for 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?
The canonical SMILES for 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene is C1=CN(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c2cccc3cc4sc5ccccc5c4c1c23.
What is the InChIKey of 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?
The InChIKey is AWLCQUQMKNZNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S/c1-3-11-26(12-4-1)33-25-34(27-13-5-2-6-14-27)42-40(41-33)29-16-9-17-30(23-29)43-22-21-32-38-28(15-10-19-35(38)43)24-37-39(32)31-18-7-8-20-36(31)44-37/h1-25H.
What are the key properties of 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?
17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene has a molecular weight of 579.73 g/mol, XLogP of 11.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene is sourced from PubChem (CID 130444635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).