9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole

C57H32N4OS2 — CID 90211309

IUPAC9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-c8cccc9c8sc8c9ccc9c%10ccccc%10sc98)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C57H32N4OS2/c1-3-12-33(13-4-1)55-58-56(34-14-5-2-6-15-34)60-57(59-55)36-23-28-49-45(31-36)46-32-37(24-29-50(46)62-49)61-47-20-9-7-16-39(47)44-30-35(22-27-48(44)61)38-18-11-19-41-43-26-25-42-40-17-8-10-21-51(40)63-53(42)54(43)64-52(38)41/h1-32H
InChIKeyIQGHNKSCEHXUHT-UHFFFAOYSA-N
MW853.04 g/mol
LogP16.27
Rot. Bonds5

About 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole

9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole (PubChem CID 90211309) has the molecular formula C57H32N4OS2 and a molecular weight of 853.04 g/mol. Its IUPAC name is 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole.

Molecular Properties

Compound Name9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole
PubChem CID90211309
Molecular FormulaC57H32N4OS2
Molecular Weight853.04 g/mol
Exact Mass852.20
IUPAC Name9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-c8cccc9c8sc8c9ccc9c%10ccccc%10sc98)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C57H32N4OS2/c1-3-12-33(13-4-1)55-58-56(34-14-5-2-6-15-34)60-57(59-55)36-23-28-49-45(31-36)46-32-37(24-29-50(46)62-49)61-47-20-9-7-16-39(47)44-30-35(22-27-48(44)61)38-18-11-19-41-43-26-25-42-40-17-8-10-21-51(40)63-53(42)54(43)64-52(38)41/h1-32H
InChIKeyIQGHNKSCEHXUHT-UHFFFAOYSA-N
XLogP16.27
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole?
The IUPAC name of 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole (CID 90211309) is 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole.
What is the SMILES notation for 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole?
The canonical SMILES for 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-c8cccc9c8sc8c9ccc9c%10ccccc%10sc98)ccc76)cc5c4c3)n2)cc1.
What is the InChIKey of 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole?
The InChIKey is IQGHNKSCEHXUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS2/c1-3-12-33(13-4-1)55-58-56(34-14-5-2-6-15-34)60-57(59-55)36-23-28-49-45(31-36)46-32-37(24-29-50(46)62-49)61-47-20-9-7-16-39(47)44-30-35(22-27-48(44)61)38-18-11-19-41-43-26-25-42-40-17-8-10-21-51(40)63-53(42)54(43)64-52(38)41/h1-32H.
What are the key properties of 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole?
9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole has a molecular weight of 853.04 g/mol, XLogP of 16.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole is sourced from PubChem (CID 90211309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).