12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene

C40H26N4OS — CID 134566176

IUPAC12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene
SMILESC=C/C=C\c1c(C)oc2c1c1c(c3ccncc3n1-c1nc(-c3ccccc3)cc(-c3ccccc3)n1)c1sc3ccccc3c21
InChIInChI=1S/C40H26N4OS/c1-3-4-17-27-24(2)45-38-34(27)37-35(39-36(38)29-18-11-12-19-33(29)46-39)28-20-21-41-23-32(28)44(37)40-42-30(25-13-7-5-8-14-25)22-31(43-40)26-15-9-6-10-16-26/h3-23H,1H2,2H3/b17-4-
InChIKeySWWHRAUXBIDZKQ-INGKJJEOSA-N
MW610.74 g/mol
LogP10.92
Rot. Bonds5

About 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene

12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene (PubChem CID 134566176) has the molecular formula C40H26N4OS and a molecular weight of 610.74 g/mol. Its IUPAC name is 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene.

Molecular Properties

Compound Name12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene
PubChem CID134566176
Molecular FormulaC40H26N4OS
Molecular Weight610.74 g/mol
Exact Mass610.18
IUPAC Name12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene
SMILESC=C/C=C\c1c(C)oc2c1c1c(c3ccncc3n1-c1nc(-c3ccccc3)cc(-c3ccccc3)n1)c1sc3ccccc3c21
InChIInChI=1S/C40H26N4OS/c1-3-4-17-27-24(2)45-38-34(27)37-35(39-36(38)29-18-11-12-19-33(29)46-39)28-20-21-41-23-32(28)44(37)40-42-30(25-13-7-5-8-14-25)22-31(43-40)26-15-9-6-10-16-26/h3-23H,1H2,2H3/b17-4-
InChIKeySWWHRAUXBIDZKQ-INGKJJEOSA-N
XLogP10.92
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene?
The IUPAC name of 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene (CID 134566176) is 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene.
What is the SMILES notation for 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene?
The canonical SMILES for 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene is C=C/C=C\c1c(C)oc2c1c1c(c3ccncc3n1-c1nc(-c3ccccc3)cc(-c3ccccc3)n1)c1sc3ccccc3c21.
What is the InChIKey of 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene?
The InChIKey is SWWHRAUXBIDZKQ-INGKJJEOSA-N. The full InChI is InChI=1S/C40H26N4OS/c1-3-4-17-27-24(2)45-38-34(27)37-35(39-36(38)29-18-11-12-19-33(29)46-39)28-20-21-41-23-32(28)44(37)40-42-30(25-13-7-5-8-14-25)22-31(43-40)26-15-9-6-10-16-26/h3-23H,1H2,2H3/b17-4-.
What are the key properties of 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene?
12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene has a molecular weight of 610.74 g/mol, XLogP of 10.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1Z)-buta-1,3-dienyl]-9-(4,6-diphenylpyrimidin-2-yl)-13-methyl-14-oxa-23-thia-6,9-diazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3(8),4,6,10,12,15,17,19,21-decaene is sourced from PubChem (CID 134566176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).