12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C57H32N4OS — CID 163656382

IUPAC12-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C57H32N4OS/c1-2-11-34(12-3-1)55-58-56(38-21-27-52-47(30-38)43-16-8-9-17-51(43)63-52)60-57(59-55)39-19-24-45-50(32-39)62-49-26-20-37-28-40(22-25-41(37)53(45)49)61-48-31-36-14-5-4-13-35(36)29-46(48)44-23-18-33-10-6-7-15-42(33)54(44)61/h1-32H
InChIKeyIQOOJWZIWUMZKZ-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 163656382) 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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID163656382
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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C57H32N4OS/c1-2-11-34(12-3-1)55-58-56(38-21-27-52-47(30-38)43-16-8-9-17-51(43)63-52)60-57(59-55)39-19-24-45-50(32-39)62-49-26-20-37-28-40(22-25-41(37)53(45)49)61-48-31-36-14-5-4-13-35(36)29-46(48)44-23-18-33-10-6-7-15-42(33)54(44)61/h1-32H
InChIKeyIQOOJWZIWUMZKZ-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 163656382) 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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is IQOOJWZIWUMZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS/c1-2-11-34(12-3-1)55-58-56(38-21-27-52-47(30-38)43-16-8-9-17-51(43)63-52)60-57(59-55)39-19-24-45-50(32-39)62-49-26-20-37-28-40(22-25-41(37)53(45)49)61-48-31-36-14-5-4-13-35(36)29-46(48)44-23-18-33-10-6-7-15-42(33)54(44)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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 163656382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).