9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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

C56H32N4OS — CID 118634611

IUPAC9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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
SMILESc1ccc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4nc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)c5ccccc5n4)c23)cc1
InChIInChI=1S/C56H32N4OS/c1-2-17-36(18-3-1)59-44-25-10-6-22-40(44)51-53-49(50-41-23-7-12-27-46(41)61-55(50)54(51)59)39-21-5-11-26-45(39)60(53)56-57-43-24-9-4-20-38(43)52(58-56)35-16-14-15-33(31-35)34-29-30-48-42(32-34)37-19-8-13-28-47(37)62-48/h1-32H
InChIKeyIXEGPJLFJYWYAU-UHFFFAOYSA-N
MW808.97 g/mol
LogP15.43
Rot. Bonds4

About 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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 (PubChem CID 118634611) has the molecular formula C56H32N4OS and a molecular weight of 808.97 g/mol. Its IUPAC name is 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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.

Molecular Properties

Compound Name9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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
PubChem CID118634611
Molecular FormulaC56H32N4OS
Molecular Weight808.97 g/mol
Exact Mass808.23
IUPAC Name9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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
SMILESc1ccc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4nc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)c5ccccc5n4)c23)cc1
InChIInChI=1S/C56H32N4OS/c1-2-17-36(18-3-1)59-44-25-10-6-22-40(44)51-53-49(50-41-23-7-12-27-46(41)61-55(50)54(51)59)39-21-5-11-26-45(39)60(53)56-57-43-24-9-4-20-38(43)52(58-56)35-16-14-15-33(31-35)34-29-30-48-42(32-34)37-19-8-13-28-47(37)62-48/h1-32H
InChIKeyIXEGPJLFJYWYAU-UHFFFAOYSA-N
XLogP15.43
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.97
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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?
The IUPAC name of 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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 (CID 118634611) is 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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.
What is the SMILES notation for 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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?
The canonical SMILES for 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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 is c1ccc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4nc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)c5ccccc5n4)c23)cc1.
What is the InChIKey of 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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?
The InChIKey is IXEGPJLFJYWYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4OS/c1-2-17-36(18-3-1)59-44-25-10-6-22-40(44)51-53-49(50-41-23-7-12-27-46(41)61-55(50)54(51)59)39-21-5-11-26-45(39)60(53)56-57-43-24-9-4-20-38(43)52(58-56)35-16-14-15-33(31-35)34-29-30-48-42(32-34)37-19-8-13-28-47(37)62-48/h1-32H.
What are the key properties of 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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 has a molecular weight of 808.97 g/mol, XLogP of 15.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-dibenzothiophen-2-ylphenyl)quinazolin-2-yl]-18-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 is sourced from PubChem (CID 118634611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).