5-[7-(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 154602058

IUPAC5-[7-(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(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)ccc34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-10-27(11-4-1)43-46-44(28-12-5-2-6-13-28)48-45(47-43)31-19-22-33-32-21-18-30(25-40(32)51-41(33)26-31)29-20-23-36-35(24-29)34-14-9-17-39-42(34)49(36)37-15-7-8-16-38(37)50-39/h1-26H
InChIKeyGJWRATLSWVFQRR-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.11
Rot. Bonds4

About 5-[7-(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-[7-(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 154602058) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 5-[7-(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-[7-(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 CID154602058
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name5-[7-(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(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)ccc34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-10-27(11-4-1)43-46-44(28-12-5-2-6-13-28)48-45(47-43)31-19-22-33-32-21-18-30(25-40(32)51-41(33)26-31)29-20-23-36-35(24-29)34-14-9-17-39-42(34)49(36)37-15-7-8-16-38(37)50-39/h1-26H
InChIKeyGJWRATLSWVFQRR-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-[7-(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-[7-(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-[7-(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 154602058) is 5-[7-(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-[7-(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-[7-(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(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)ccc34)n2)cc1.
What is the InChIKey of 5-[7-(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 GJWRATLSWVFQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-10-27(11-4-1)43-46-44(28-12-5-2-6-13-28)48-45(47-43)31-19-22-33-32-21-18-30(25-40(32)51-41(33)26-31)29-20-23-36-35(24-29)34-14-9-17-39-42(34)49(36)37-15-7-8-16-38(37)50-39/h1-26H.
What are the key properties of 5-[7-(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-[7-(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-[7-(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 154602058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).