9-[4-(4-dibenzothiophen-4-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 118634605

IUPAC9-[4-(4-dibenzothiophen-4-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(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccccc5n4)c23)cc1
InChIInChI=1S/C56H32N4OS/c1-2-15-35(16-3-1)59-44-25-10-6-20-41(44)50-52-48(49-42-21-7-12-27-46(42)61-54(49)53(50)59)40-19-5-11-26-45(40)60(52)56-57-43-24-9-4-18-39(43)51(58-56)34-31-29-33(30-32-34)36-22-14-23-38-37-17-8-13-28-47(37)62-55(36)38/h1-32H
InChIKeyIZFCSMITINSUTH-UHFFFAOYSA-N
MW808.97 g/mol
LogP15.43
Rot. Bonds4

About 9-[4-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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 118634605) has the molecular formula C56H32N4OS and a molecular weight of 808.97 g/mol. Its IUPAC name is 9-[4-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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 CID118634605
Molecular FormulaC56H32N4OS
Molecular Weight808.97 g/mol
Exact Mass808.23
IUPAC Name9-[4-(4-dibenzothiophen-4-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(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccccc5n4)c23)cc1
InChIInChI=1S/C56H32N4OS/c1-2-15-35(16-3-1)59-44-25-10-6-20-41(44)50-52-48(49-42-21-7-12-27-46(42)61-54(49)53(50)59)40-19-5-11-26-45(40)60(52)56-57-43-24-9-4-18-39(43)51(58-56)34-31-29-33(30-32-34)36-22-14-23-38-37-17-8-13-28-47(37)62-55(36)38/h1-32H
InChIKeyIZFCSMITINSUTH-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-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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 118634605) is 9-[4-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccccc5n4)c23)cc1.
What is the InChIKey of 9-[4-(4-dibenzothiophen-4-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 IZFCSMITINSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4OS/c1-2-15-35(16-3-1)59-44-25-10-6-20-41(44)50-52-48(49-42-21-7-12-27-46(42)61-54(49)53(50)59)40-19-5-11-26-45(40)60(52)56-57-43-24-9-4-18-39(43)51(58-56)34-31-29-33(30-32-34)36-22-14-23-38-37-17-8-13-28-47(37)62-55(36)38/h1-32H.
What are the key properties of 9-[4-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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-(4-dibenzothiophen-4-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 118634605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).