5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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

C45H26N4OS — CID 153169460

IUPAC5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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(-c3cccc4c3sc3cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)ccc34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)34-17-9-16-33-31-23-21-30(26-40(31)51-42(33)34)29-22-24-36-35(25-29)32-15-10-20-39-41(32)49(36)37-18-7-8-19-38(37)50-39/h1-26H
InChIKeyWDXNBEZUKBGFIE-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.11
Rot. Bonds4

About 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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 153169460) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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 CID153169460
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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(-c3cccc4c3sc3cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)ccc34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)34-17-9-16-33-31-23-21-30(26-40(31)51-42(33)34)29-22-24-36-35(25-29)32-15-10-20-39-41(32)49(36)37-18-7-8-19-38(37)50-39/h1-26H
InChIKeyWDXNBEZUKBGFIE-UHFFFAOYSA-N
XLogP12.11
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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 153169460) is 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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(-c3cccc4c3sc3cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)ccc34)n2)cc1.
What is the InChIKey of 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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 WDXNBEZUKBGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)34-17-9-16-33-31-23-21-30(26-40(31)51-42(33)34)29-22-24-36-35(25-29)32-15-10-20-39-41(32)49(36)37-18-7-8-19-38(37)50-39/h1-26H.
What are the key properties of 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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 670.80 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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 153169460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).