3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C40H24N4OS — CID 118602239

IUPAC3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(Oc2nc(-n3c4ccccc4c4ccc5c(sc6c7ccccc7n(-c7ccccc7)c56)c43)nc3ccccc23)cc1
InChIInChI=1S/C40H24N4OS/c1-3-13-25(14-4-1)43-34-22-12-9-19-30(34)37-36(43)31-24-23-28-27-17-8-11-21-33(27)44(35(28)38(31)46-37)40-41-32-20-10-7-18-29(32)39(42-40)45-26-15-5-2-6-16-26/h1-24H
InChIKeyDWKXUVBXOBGPAZ-UHFFFAOYSA-N
MW608.73 g/mol
LogP10.83
Rot. Bonds4

About 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 118602239) has the molecular formula C40H24N4OS and a molecular weight of 608.73 g/mol. Its IUPAC name is 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID118602239
Molecular FormulaC40H24N4OS
Molecular Weight608.73 g/mol
Exact Mass608.17
IUPAC Name3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(Oc2nc(-n3c4ccccc4c4ccc5c(sc6c7ccccc7n(-c7ccccc7)c56)c43)nc3ccccc23)cc1
InChIInChI=1S/C40H24N4OS/c1-3-13-25(14-4-1)43-34-22-12-9-19-30(34)37-36(43)31-24-23-28-27-17-8-11-21-33(27)44(35(28)38(31)46-37)40-41-32-20-10-7-18-29(32)39(42-40)45-26-15-5-2-6-16-26/h1-24H
InChIKeyDWKXUVBXOBGPAZ-UHFFFAOYSA-N
XLogP10.83
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 118602239) is 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is c1ccc(Oc2nc(-n3c4ccccc4c4ccc5c(sc6c7ccccc7n(-c7ccccc7)c56)c43)nc3ccccc23)cc1.
What is the InChIKey of 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is DWKXUVBXOBGPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4OS/c1-3-13-25(14-4-1)43-34-22-12-9-19-30(34)37-36(43)31-24-23-28-27-17-8-11-21-33(27)44(35(28)38(31)46-37)40-41-32-20-10-7-18-29(32)39(42-40)45-26-15-5-2-6-16-26/h1-24H.
What are the key properties of 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 608.73 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 118602239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).