9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene

C41H22N4OS — CID 163667621

IUPAC9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccc5cccc6oc7cccc8ccc3c(c87)c4c56)n2)cc1
InChIInChI=1S/C41H22N4OS/c1-2-8-25(9-3-1)39-42-40(26-18-21-34-28(22-26)27-12-4-5-15-33(27)47-34)44-41(43-39)45-29-19-16-23-10-6-13-31-35(23)37(29)38-30(45)20-17-24-11-7-14-32(46-31)36(24)38/h1-22H
InChIKeyIZVSWDDNPKWKLS-UHFFFAOYSA-N
MW618.72 g/mol
LogP11.16
Rot. Bonds3

About 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene

9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene (PubChem CID 163667621) has the molecular formula C41H22N4OS and a molecular weight of 618.72 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene.

Molecular Properties

Compound Name9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
PubChem CID163667621
Molecular FormulaC41H22N4OS
Molecular Weight618.72 g/mol
Exact Mass618.15
IUPAC Name9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccc5cccc6oc7cccc8ccc3c(c87)c4c56)n2)cc1
InChIInChI=1S/C41H22N4OS/c1-2-8-25(9-3-1)39-42-40(26-18-21-34-28(22-26)27-12-4-5-15-33(27)47-34)44-41(43-39)45-29-19-16-23-10-6-13-31-35(23)37(29)38-30(45)20-17-24-11-7-14-32(46-31)36(24)38/h1-22H
InChIKeyIZVSWDDNPKWKLS-UHFFFAOYSA-N
XLogP11.16
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene?
The IUPAC name of 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene (CID 163667621) is 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene.
What is the SMILES notation for 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene?
The canonical SMILES for 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccc5cccc6oc7cccc8ccc3c(c87)c4c56)n2)cc1.
What is the InChIKey of 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene?
The InChIKey is IZVSWDDNPKWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N4OS/c1-2-8-25(9-3-1)39-42-40(26-18-21-34-28(22-26)27-12-4-5-15-33(27)47-34)44-41(43-39)45-29-19-16-23-10-6-13-31-35(23)37(29)38-30(45)20-17-24-11-7-14-32(46-31)36(24)38/h1-22H.
What are the key properties of 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene?
9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene has a molecular weight of 618.72 g/mol, XLogP of 11.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene is sourced from PubChem (CID 163667621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).