23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene

C41H24N4OS — CID 134361602

IUPAC23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6scnc6c6c7ccccc7oc6c54)c3)n2)cc1
InChIInChI=1S/C41H24N4OS/c1-3-12-25(13-4-1)31-23-32(26-14-5-2-6-15-26)44-41(43-31)27-16-11-17-28(22-27)45-33-20-9-7-18-29(33)36-38(45)39-35(37-40(36)47-24-42-37)30-19-8-10-21-34(30)46-39/h1-24H
InChIKeyNYNPHSTWOCXIHO-UHFFFAOYSA-N
MW620.74 g/mol
LogP11.08
Rot. Bonds4

About 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene

23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene (PubChem CID 134361602) has the molecular formula C41H24N4OS and a molecular weight of 620.74 g/mol. Its IUPAC name is 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene.

Molecular Properties

Compound Name23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene
PubChem CID134361602
Molecular FormulaC41H24N4OS
Molecular Weight620.74 g/mol
Exact Mass620.17
IUPAC Name23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6scnc6c6c7ccccc7oc6c54)c3)n2)cc1
InChIInChI=1S/C41H24N4OS/c1-3-12-25(13-4-1)31-23-32(26-14-5-2-6-15-26)44-41(43-31)27-16-11-17-28(22-27)45-33-20-9-7-18-29(33)36-38(45)39-35(37-40(36)47-24-42-37)30-19-8-10-21-34(30)46-39/h1-24H
InChIKeyNYNPHSTWOCXIHO-UHFFFAOYSA-N
XLogP11.08
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene?
The IUPAC name of 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene (CID 134361602) is 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene.
What is the SMILES notation for 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene?
The canonical SMILES for 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6scnc6c6c7ccccc7oc6c54)c3)n2)cc1.
What is the InChIKey of 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene?
The InChIKey is NYNPHSTWOCXIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4OS/c1-3-12-25(13-4-1)31-23-32(26-14-5-2-6-15-26)44-41(43-31)27-16-11-17-28(22-27)45-33-20-9-7-18-29(33)36-38(45)39-35(37-40(36)47-24-42-37)30-19-8-10-21-34(30)46-39/h1-24H.
What are the key properties of 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene?
23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene has a molecular weight of 620.74 g/mol, XLogP of 11.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-oxa-14-thia-12,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaene is sourced from PubChem (CID 134361602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).