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

C61H36N4O — CID 155430239

IUPAC12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)cc4-c4cccc5oc6ccccc6c45)n3)ccc2c1
InChIInChI=1S/C61H36N4O/c1-3-14-39-30-45(26-24-37(39)12-1)59-62-60(46-27-25-38-13-2-4-15-40(38)31-46)64-61(63-59)49-29-28-47(36-51(49)48-21-11-23-57-58(48)50-20-9-10-22-56(50)66-57)65-54-34-43-18-7-5-16-41(43)32-52(54)53-33-42-17-6-8-19-44(42)35-55(53)65/h1-36H
InChIKeyBRJQZHLESCHCSU-UHFFFAOYSA-N
MW840.99 g/mol
LogP16.15
Rot. Bonds5

About 12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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 155430239) has the molecular formula C61H36N4O and a molecular weight of 840.99 g/mol. Its IUPAC name is 12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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 CID155430239
Molecular FormulaC61H36N4O
Molecular Weight840.99 g/mol
Exact Mass840.29
IUPAC Name12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)cc4-c4cccc5oc6ccccc6c45)n3)ccc2c1
InChIInChI=1S/C61H36N4O/c1-3-14-39-30-45(26-24-37(39)12-1)59-62-60(46-27-25-38-13-2-4-15-40(38)31-46)64-61(63-59)49-29-28-47(36-51(49)48-21-11-23-57-58(48)50-20-9-10-22-56(50)66-57)65-54-34-43-18-7-5-16-41(43)32-52(54)53-33-42-17-6-8-19-44(42)35-55(53)65/h1-36H
InChIKeyBRJQZHLESCHCSU-UHFFFAOYSA-N
XLogP16.15
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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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Related Compounds

5-[3-dibenzofuran-1-yl-4-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430580
5-[3-dibenzofuran-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155431004
5-[3-dibenzofuran-1-yl-4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430579
5-[3-dibenzofuran-4-yl-4-(4-naphthalen-2-yl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155430456
5-[3-naphtho[2,3-b][1]benzofuran-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155431025
5-[3-naphtho[2,3-b][1]benzofuran-1-yl-4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155431014
9-[4-(4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 167031824
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]-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 155449985
5-[2-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155474903
9-[9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
CID 146333965
9-[4-[4-(4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 167032163
12-[3-dibenzofuran-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-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 163601486

Frequently Asked Questions

What is the IUPAC name of 12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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 155430239) is 12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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 c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)cc4-c4cccc5oc6ccccc6c45)n3)ccc2c1.
What is the InChIKey of 12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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 BRJQZHLESCHCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4O/c1-3-14-39-30-45(26-24-37(39)12-1)59-62-60(46-27-25-38-13-2-4-15-40(38)31-46)64-61(63-59)49-29-28-47(36-51(49)48-21-11-23-57-58(48)50-20-9-10-22-56(50)66-57)65-54-34-43-18-7-5-16-41(43)32-52(54)53-33-42-17-6-8-19-44(42)35-55(53)65/h1-36H.
What are the key properties of 12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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 840.99 g/mol, XLogP of 16.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-dibenzofuran-1-yl-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-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 155430239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).