9-(4-dibenzothiophen-4-ylquinazolin-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

C50H28N4OS — CID 118634609

IUPAC9-(4-dibenzothiophen-4-ylquinazolin-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(-c5cccc6c5sc5ccccc56)c5ccccc5n4)c23)cc1
InChIInChI=1S/C50H28N4OS/c1-2-15-29(16-3-1)53-38-25-10-6-20-34(38)44-46-42(43-35-21-7-12-27-40(35)55-48(43)47(44)53)33-19-5-11-26-39(33)54(46)50-51-37-24-9-4-18-32(37)45(52-50)36-23-14-22-31-30-17-8-13-28-41(30)56-49(31)36/h1-28H
InChIKeyXRJFMJMMPNRRPI-UHFFFAOYSA-N
MW732.87 g/mol
LogP13.76
Rot. Bonds3

About 9-(4-dibenzothiophen-4-ylquinazolin-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-dibenzothiophen-4-ylquinazolin-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 118634609) has the molecular formula C50H28N4OS and a molecular weight of 732.87 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-4-ylquinazolin-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-dibenzothiophen-4-ylquinazolin-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 CID118634609
Molecular FormulaC50H28N4OS
Molecular Weight732.87 g/mol
Exact Mass732.20
IUPAC Name9-(4-dibenzothiophen-4-ylquinazolin-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(-c5cccc6c5sc5ccccc56)c5ccccc5n4)c23)cc1
InChIInChI=1S/C50H28N4OS/c1-2-15-29(16-3-1)53-38-25-10-6-20-34(38)44-46-42(43-35-21-7-12-27-40(35)55-48(43)47(44)53)33-19-5-11-26-39(33)54(46)50-51-37-24-9-4-18-32(37)45(52-50)36-23-14-22-31-30-17-8-13-28-41(30)56-49(31)36/h1-28H
InChIKeyXRJFMJMMPNRRPI-UHFFFAOYSA-N
XLogP13.76
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4-dibenzothiophen-4-ylquinazolin-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-dibenzothiophen-4-ylquinazolin-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-dibenzothiophen-4-ylquinazolin-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 118634609) is 9-(4-dibenzothiophen-4-ylquinazolin-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-dibenzothiophen-4-ylquinazolin-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-dibenzothiophen-4-ylquinazolin-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(-c5cccc6c5sc5ccccc56)c5ccccc5n4)c23)cc1.
What is the InChIKey of 9-(4-dibenzothiophen-4-ylquinazolin-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 XRJFMJMMPNRRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4OS/c1-2-15-29(16-3-1)53-38-25-10-6-20-34(38)44-46-42(43-35-21-7-12-27-40(35)55-48(43)47(44)53)33-19-5-11-26-39(33)54(46)50-51-37-24-9-4-18-32(37)45(52-50)36-23-14-22-31-30-17-8-13-28-41(30)56-49(31)36/h1-28H.
What are the key properties of 9-(4-dibenzothiophen-4-ylquinazolin-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-dibenzothiophen-4-ylquinazolin-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 732.87 g/mol, XLogP of 13.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzothiophen-4-ylquinazolin-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 118634609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).