12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C57H32N4OS — CID 163665893

IUPAC12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5cc(-n6c7cc8ccccc8cc7c7cc8ccccc8cc76)ccc5c34)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C57H32N4OS/c1-2-10-33(11-3-1)55-58-56(39-20-25-53-47(29-39)43-16-8-9-17-52(43)63-53)60-57(59-55)40-18-22-44-51(32-40)62-50-24-19-38-26-41(21-23-42(38)54(44)50)61-48-30-36-14-6-4-12-34(36)27-45(48)46-28-35-13-5-7-15-37(35)31-49(46)61/h1-32H
InChIKeyIYKMQUFDGXMZKK-UHFFFAOYSA-N
MW820.98 g/mol
LogP15.70
Rot. Bonds4

About 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 163665893) has the molecular formula C57H32N4OS and a molecular weight of 820.98 g/mol. Its IUPAC name is 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID163665893
Molecular FormulaC57H32N4OS
Molecular Weight820.98 g/mol
Exact Mass820.23
IUPAC Name12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5cc(-n6c7cc8ccccc8cc7c7cc8ccccc8cc76)ccc5c34)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C57H32N4OS/c1-2-10-33(11-3-1)55-58-56(39-20-25-53-47(29-39)43-16-8-9-17-52(43)63-53)60-57(59-55)40-18-22-44-51(32-40)62-50-24-19-38-26-41(21-23-42(38)54(44)50)61-48-30-36-14-6-4-12-34(36)27-45(48)46-28-35-13-5-7-15-37(35)31-49(46)61/h1-32H
InChIKeyIYKMQUFDGXMZKK-UHFFFAOYSA-N
XLogP15.70
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.98
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 163665893) is 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5cc(-n6c7cc8ccccc8cc7c7cc8ccccc8cc76)ccc5c34)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is IYKMQUFDGXMZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS/c1-2-10-33(11-3-1)55-58-56(39-20-25-53-47(29-39)43-16-8-9-17-52(43)63-53)60-57(59-55)40-18-22-44-51(32-40)62-50-24-19-38-26-41(21-23-42(38)54(44)50)61-48-30-36-14-6-4-12-34(36)27-45(48)46-28-35-13-5-7-15-37(35)31-49(46)61/h1-32H.
What are the key properties of 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 820.98 g/mol, XLogP of 15.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 163665893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).