(16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene

C46H30N4OS — CID 134569553

IUPAC(16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene
SMILESC=C1/C=C\C=C/CN(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3sc4ccccc4c3c2)c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C46H30N4OS/c1-29-15-5-4-14-24-50(39-28-41-36(27-35(29)39)33-20-10-12-22-40(33)51-41)32-25-37-34-21-11-13-23-42(34)52-43(37)38(26-32)46-48-44(30-16-6-2-7-17-30)47-45(49-46)31-18-8-3-9-19-31/h2-23,25-28H,1,24H2/b14-4-,15-5-
InChIKeyUAYRDDSTFYLMAX-WPXFVRNCSA-N
MW686.84 g/mol
LogP12.42
Rot. Bonds4

About (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene

(16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene (PubChem CID 134569553) has the molecular formula C46H30N4OS and a molecular weight of 686.84 g/mol. Its IUPAC name is (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene.

Molecular Properties

Compound Name(16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene
PubChem CID134569553
Molecular FormulaC46H30N4OS
Molecular Weight686.84 g/mol
Exact Mass686.21
IUPAC Name(16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene
SMILESC=C1/C=C\C=C/CN(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3sc4ccccc4c3c2)c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C46H30N4OS/c1-29-15-5-4-14-24-50(39-28-41-36(27-35(29)39)33-20-10-12-22-40(33)51-41)32-25-37-34-21-11-13-23-42(34)52-43(37)38(26-32)46-48-44(30-16-6-2-7-17-30)47-45(49-46)31-18-8-3-9-19-31/h2-23,25-28H,1,24H2/b14-4-,15-5-
InChIKeyUAYRDDSTFYLMAX-WPXFVRNCSA-N
XLogP12.42
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene with MolForge

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Related Compounds

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 129225740
9-[4-[2-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]carbazole
CID 170228249
2-dibenzothiophen-4-yl-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)-6-phenyl-1,3,5-triazine
CID 146431796
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712
2-dibenzothiophen-4-yl-4-[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723669
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170151778
2-dibenzofuran-3-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-12-yl)-1,3,5-triazine
CID 170268755
2-dibenzothiophen-4-yl-4-[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723733
2-dibenzofuran-3-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952304
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163842372

Frequently Asked Questions

What is the IUPAC name of (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene?
The IUPAC name of (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene (CID 134569553) is (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene.
What is the SMILES notation for (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene?
The canonical SMILES for (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene is C=C1/C=C\C=C/CN(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3sc4ccccc4c3c2)c2cc3oc4ccccc4c3cc21.
What is the InChIKey of (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene?
The InChIKey is UAYRDDSTFYLMAX-WPXFVRNCSA-N. The full InChI is InChI=1S/C46H30N4OS/c1-29-15-5-4-14-24-50(39-28-41-36(27-35(29)39)33-20-10-12-22-40(33)51-41)32-25-37-34-21-11-13-23-42(34)52-43(37)38(26-32)46-48-44(30-16-6-2-7-17-30)47-45(49-46)31-18-8-3-9-19-31/h2-23,25-28H,1,24H2/b14-4-,15-5-.
What are the key properties of (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene?
(16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene has a molecular weight of 686.84 g/mol, XLogP of 12.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z,18Z)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-20-methylidene-10-oxa-14-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene is sourced from PubChem (CID 134569553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).