18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

C40H23N3OS — CID 118634800

IUPAC18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6sc5c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H23N3OS/c1-3-13-24(14-4-1)29-23-33(42-40(41-29)25-15-5-2-6-16-25)43-30-20-10-7-17-26(30)36-37(43)39-35(28-19-9-12-22-32(28)45-39)34-27-18-8-11-21-31(27)44-38(34)36/h1-23H
InChIKeySQBLIDWOMMRIKD-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

About 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (PubChem CID 118634800) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

Molecular Properties

Compound Name18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
PubChem CID118634800
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6sc5c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H23N3OS/c1-3-13-24(14-4-1)29-23-33(42-40(41-29)25-15-5-2-6-16-25)43-30-20-10-7-17-26(30)36-37(43)39-35(28-19-9-12-22-32(28)45-39)34-27-18-8-11-21-31(27)44-38(34)36/h1-23H
InChIKeySQBLIDWOMMRIKD-UHFFFAOYSA-N
XLogP11.18
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene with MolForge

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Related Compounds

21-(2,6-diphenylpyrimidin-4-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635139
9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 159643629
12-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649917
21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635321
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635318
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635251
5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 134252561
21-[3-(4-phenylquinazolin-2-yl)phenyl]-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635146
2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-4-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 158580868
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649916
5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 118154172

Frequently Asked Questions

What is the IUPAC name of 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The IUPAC name of 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (CID 118634800) is 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.
What is the SMILES notation for 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The canonical SMILES for 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is c1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6sc5c43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The InChIKey is SQBLIDWOMMRIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-3-13-24(14-4-1)29-23-33(42-40(41-29)25-15-5-2-6-16-25)43-30-20-10-7-17-26(30)36-37(43)39-35(28-19-9-12-22-32(28)45-39)34-27-18-8-11-21-31(27)44-38(34)36/h1-23H.
What are the key properties of 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene has a molecular weight of 593.71 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is sourced from PubChem (CID 118634800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).