12-[8-(4-dibenzofuran-3-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

C57H32N4O2 — CID 163645208

IUPAC12-[8-(4-dibenzofuran-3-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)oc3ccccc34)nc(-c3cccc4c3oc3ccc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1
InChIInChI=1S/C57H32N4O2/c1-2-12-34(13-3-1)55-58-56(38-22-25-43-42-17-8-9-20-49(42)62-51(43)32-38)60-57(59-55)46-19-10-18-45-52-40-27-24-39(29-37(40)23-28-50(52)63-54(45)46)61-48-31-36-15-5-4-14-35(36)30-47(48)44-26-21-33-11-6-7-16-41(33)53(44)61/h1-32H
InChIKeyIHQLYRYCZNKPAR-UHFFFAOYSA-N
MW804.91 g/mol
LogP15.23
Rot. Bonds4

About 12-[8-(4-dibenzofuran-3-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-[8-(4-dibenzofuran-3-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 163645208) has the molecular formula C57H32N4O2 and a molecular weight of 804.91 g/mol. Its IUPAC name is 12-[8-(4-dibenzofuran-3-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-[8-(4-dibenzofuran-3-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 CID163645208
Molecular FormulaC57H32N4O2
Molecular Weight804.91 g/mol
Exact Mass804.25
IUPAC Name12-[8-(4-dibenzofuran-3-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)oc3ccccc34)nc(-c3cccc4c3oc3ccc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1
InChIInChI=1S/C57H32N4O2/c1-2-12-34(13-3-1)55-58-56(38-22-25-43-42-17-8-9-20-49(42)62-51(43)32-38)60-57(59-55)46-19-10-18-45-52-40-27-24-39(29-37(40)23-28-50(52)63-54(45)46)61-48-31-36-15-5-4-14-35(36)30-47(48)44-26-21-33-11-6-7-16-41(33)53(44)61/h1-32H
InChIKeyIHQLYRYCZNKPAR-UHFFFAOYSA-N
XLogP15.23
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[8-(4-dibenzofuran-3-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-[8-(4-dibenzofuran-3-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-[8-(4-dibenzofuran-3-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 163645208) is 12-[8-(4-dibenzofuran-3-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-[8-(4-dibenzofuran-3-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-[8-(4-dibenzofuran-3-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)oc3ccccc34)nc(-c3cccc4c3oc3ccc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1.
What is the InChIKey of 12-[8-(4-dibenzofuran-3-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 IHQLYRYCZNKPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4O2/c1-2-12-34(13-3-1)55-58-56(38-22-25-43-42-17-8-9-20-49(42)62-51(43)32-38)60-57(59-55)46-19-10-18-45-52-40-27-24-39(29-37(40)23-28-50(52)63-54(45)46)61-48-31-36-15-5-4-14-35(36)30-47(48)44-26-21-33-11-6-7-16-41(33)53(44)61/h1-32H.
What are the key properties of 12-[8-(4-dibenzofuran-3-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-[8-(4-dibenzofuran-3-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 804.91 g/mol, XLogP of 15.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[8-(4-dibenzofuran-3-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 163645208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).