5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C45H26N4O2 — CID 146992851

IUPAC5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)cc34)n2)cc1
InChIInChI=1S/C45H26N4O2/c1-3-10-27(11-4-1)43-46-44(28-12-5-2-6-13-28)48-45(47-43)31-18-21-32-35-25-30(20-23-38(35)50-41(32)26-31)29-19-22-36-34(24-29)33-14-9-17-40-42(33)49(36)37-15-7-8-16-39(37)51-40/h1-26H
InChIKeyAQNOHBHQQJZNNR-UHFFFAOYSA-N
MW654.73 g/mol
LogP11.64
Rot. Bonds4

About 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 146992851) has the molecular formula C45H26N4O2 and a molecular weight of 654.73 g/mol. Its IUPAC name is 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID146992851
Molecular FormulaC45H26N4O2
Molecular Weight654.73 g/mol
Exact Mass654.21
IUPAC Name5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)cc34)n2)cc1
InChIInChI=1S/C45H26N4O2/c1-3-10-27(11-4-1)43-46-44(28-12-5-2-6-13-28)48-45(47-43)31-18-21-32-35-25-30(20-23-38(35)50-41(32)26-31)29-19-22-36-34(24-29)33-14-9-17-40-42(33)49(36)37-15-7-8-16-39(37)51-40/h1-26H
InChIKeyAQNOHBHQQJZNNR-UHFFFAOYSA-N
XLogP11.64
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 138612471
3-dibenzofuran-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazole
CID 146335728
5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 138612489
5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67967970
5-[3-[3-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67967957
3-[7-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 158642418
9-[4-(7-dibenzofuran-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358257
6-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,9-diphenylcarbazole
CID 155201239
2-(7-dibenzofuran-3-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953288
3-dibenzofuran-3-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 164954379
9-(3,5-diphenylphenyl)-3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 147624176
3-dibenzofuran-3-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 165007385

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 146992851) is 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)cc34)n2)cc1.
What is the InChIKey of 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is AQNOHBHQQJZNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-3-10-27(11-4-1)43-46-44(28-12-5-2-6-13-28)48-45(47-43)31-18-21-32-35-25-30(20-23-38(35)50-41(32)26-31)29-19-22-36-34(24-29)33-14-9-17-40-42(33)49(36)37-15-7-8-16-39(37)51-40/h1-26H.
What are the key properties of 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 654.73 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 146992851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).