9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

C39H22N4OS — CID 118634430

IUPAC9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4cnccc4c4c5c6ccccc6sc5c5oc6ccccc6c5c43)n2)cc1
InChIInChI=1S/C39H22N4OS/c1-3-11-23(12-4-1)28-21-29(24-13-5-2-6-14-24)42-39(41-28)43-30-22-40-20-19-25(30)33-34-27-16-8-10-18-32(27)45-38(34)37-35(36(33)43)26-15-7-9-17-31(26)44-37/h1-22H
InChIKeyJYLNSQGCODTWMX-UHFFFAOYSA-N
MW594.70 g/mol
LogP10.57
Rot. Bonds3

About 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118634430) has the molecular formula C39H22N4OS and a molecular weight of 594.70 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118634430
Molecular FormulaC39H22N4OS
Molecular Weight594.70 g/mol
Exact Mass594.15
IUPAC Name9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4cnccc4c4c5c6ccccc6sc5c5oc6ccccc6c5c43)n2)cc1
InChIInChI=1S/C39H22N4OS/c1-3-11-23(12-4-1)28-21-29(24-13-5-2-6-14-24)42-39(41-28)43-30-22-40-20-19-25(30)33-34-27-16-8-10-18-32(27)45-38(34)37-35(36(33)43)26-15-7-9-17-31(26)44-37/h1-22H
InChIKeyJYLNSQGCODTWMX-UHFFFAOYSA-N
XLogP10.57
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (CID 118634430) is 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cnccc4c4c5c6ccccc6sc5c5oc6ccccc6c5c43)n2)cc1.
What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is JYLNSQGCODTWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4OS/c1-3-11-23(12-4-1)28-21-29(24-13-5-2-6-14-24)42-39(41-28)43-30-22-40-20-19-25(30)33-34-27-16-8-10-18-32(27)45-38(34)37-35(36(33)43)26-15-7-9-17-31(26)44-37/h1-22H.
What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 594.70 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118634430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).