12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C57H32N4O2 — CID 167347367

IUPAC12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc2c(oc3ccccc32)c1-c1nc(-c2cccc3ccccc23)nc(-c2cccc3oc4ccccc4c23)n1
InChIInChI=1S/C57H32N4O2/c1-2-16-36-32-47-44(31-35(36)15-1)51-38-19-6-4-14-34(38)27-29-45(51)61(47)46-30-28-40-39-20-7-9-24-48(39)63-54(40)53(46)57-59-55(41-22-11-17-33-13-3-5-18-37(33)41)58-56(60-57)43-23-12-26-50-52(43)42-21-8-10-25-49(42)62-50/h1-32H
InChIKeyXQEOFVMNIQNJBJ-UHFFFAOYSA-N
MW804.91 g/mol
LogP15.23
Rot. Bonds4

About 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 167347367) has the molecular formula C57H32N4O2 and a molecular weight of 804.91 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID167347367
Molecular FormulaC57H32N4O2
Molecular Weight804.91 g/mol
Exact Mass804.25
IUPAC Name12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc2c(oc3ccccc32)c1-c1nc(-c2cccc3ccccc23)nc(-c2cccc3oc4ccccc4c23)n1
InChIInChI=1S/C57H32N4O2/c1-2-16-36-32-47-44(31-35(36)15-1)51-38-19-6-4-14-34(38)27-29-45(51)61(47)46-30-28-40-39-20-7-9-24-48(39)63-54(40)53(46)57-59-55(41-22-11-17-33-13-3-5-18-37(33)41)58-56(60-57)43-23-12-26-50-52(43)42-21-8-10-25-49(42)62-50/h1-32H
InChIKeyXQEOFVMNIQNJBJ-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-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Related Compounds

12-[4-(4-carbazol-9-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167347614
12-[4-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167347882
12-[4-(4-carbazol-9-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167348106
5-[4-(4-carbazol-9-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 167347702
12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167347957
5-[4-(4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 155042478
12-[1-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 164714905
12-[9-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-8-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 167347817
12-[1-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 164714809
5-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 167348048
5-[10-(4-dibenzofuran-2-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 167044059
12-[1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 164714640

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 167347367) is 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc2c(oc3ccccc32)c1-c1nc(-c2cccc3ccccc23)nc(-c2cccc3oc4ccccc4c23)n1.
What is the InChIKey of 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is XQEOFVMNIQNJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4O2/c1-2-16-36-32-47-44(31-35(36)15-1)51-38-19-6-4-14-34(38)27-29-45(51)61(47)46-30-28-40-39-20-7-9-24-48(39)63-54(40)53(46)57-59-55(41-22-11-17-33-13-3-5-18-37(33)41)58-56(60-57)43-23-12-26-50-52(43)42-21-8-10-25-49(42)62-50/h1-32H.
What are the key properties of 12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-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-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 167347367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).