10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C45H26N4OS — CID 142427323

IUPAC10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6cc7c8c(c6)c6ccccc6n8-c6ccccc6O7)cc5c34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)32-17-11-21-40-41(32)34-24-29(22-23-39(34)51-40)30-25-33-31-16-7-8-18-35(31)49-36-19-9-10-20-37(36)50-38(26-30)42(33)49/h1-26H
InChIKeyNEXGMAIFUFRSFT-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.11
Rot. Bonds4

About 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 142427323) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID142427323
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6cc7c8c(c6)c6ccccc6n8-c6ccccc6O7)cc5c34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)32-17-11-21-40-41(32)34-24-29(22-23-39(34)51-40)30-25-33-31-16-7-8-18-35(31)49-36-19-9-10-20-37(36)50-38(26-30)42(33)49/h1-26H
InChIKeyNEXGMAIFUFRSFT-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 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 142427323) is 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6cc7c8c(c6)c6ccccc6n8-c6ccccc6O7)cc5c34)n2)cc1.
What is the InChIKey of 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is NEXGMAIFUFRSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)32-17-11-21-40-41(32)34-24-29(22-23-39(34)51-40)30-25-33-31-16-7-8-18-35(31)49-36-19-9-10-20-37(36)50-38(26-30)42(33)49/h1-26H.
What are the key properties of 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 142427323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).