3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole

C57H32N4O2S — CID 90211274

IUPAC3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8ccc9oc%10cc%11c(cc%10c9c8)oc8ccccc8%11)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C57H32N4O2S/c1-3-11-33(12-4-1)55-58-56(34-13-5-2-6-14-34)60-57(59-55)37-21-25-53-45(29-37)46-30-38(22-26-54(46)64-53)61-47-17-9-7-15-39(47)41-27-35(19-23-48(41)61)36-20-24-50-42(28-36)44-32-51-43(31-52(44)63-50)40-16-8-10-18-49(40)62-51/h1-32H
InChIKeySFIYHVDSEDEEGR-UHFFFAOYSA-N
MW836.98 g/mol
LogP15.80
Rot. Bonds5

About 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole

3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole (PubChem CID 90211274) has the molecular formula C57H32N4O2S and a molecular weight of 836.98 g/mol. Its IUPAC name is 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
PubChem CID90211274
Molecular FormulaC57H32N4O2S
Molecular Weight836.98 g/mol
Exact Mass836.22
IUPAC Name3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8ccc9oc%10cc%11c(cc%10c9c8)oc8ccccc8%11)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C57H32N4O2S/c1-3-11-33(12-4-1)55-58-56(34-13-5-2-6-14-34)60-57(59-55)37-21-25-53-45(29-37)46-30-38(22-26-54(46)64-53)61-47-17-9-7-15-39(47)41-27-35(19-23-48(41)61)36-20-24-50-42(28-36)44-32-51-43(31-52(44)63-50)40-16-8-10-18-49(40)62-51/h1-32H
InChIKeySFIYHVDSEDEEGR-UHFFFAOYSA-N
XLogP15.80
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.98
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole?
The IUPAC name of 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole (CID 90211274) is 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole?
The canonical SMILES for 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8ccc9oc%10cc%11c(cc%10c9c8)oc8ccccc8%11)ccc76)cc5c4c3)n2)cc1.
What is the InChIKey of 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole?
The InChIKey is SFIYHVDSEDEEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4O2S/c1-3-11-33(12-4-1)55-58-56(34-13-5-2-6-14-34)60-57(59-55)37-21-25-53-45(29-37)46-30-38(22-26-54(46)64-53)61-47-17-9-7-15-39(47)41-27-35(19-23-48(41)61)36-20-24-50-42(28-36)44-32-51-43(31-52(44)63-50)40-16-8-10-18-49(40)62-51/h1-32H.
What are the key properties of 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole?
3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole has a molecular weight of 836.98 g/mol, XLogP of 15.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 90211274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).