13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane

C55H55N5S — CID 169431835

IUPAC13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(C5CC6SC7CCCCC7N7C8CCC(c9ccccc9)CC8C8CCCC5C8C67)ccc43)n2)cc1
InChIInChI=1S/C55H55N5S/c1-4-15-34(16-5-1)37-27-29-46-44(31-37)41-23-14-22-40-42(33-50-52(51(40)41)59(46)48-25-12-13-26-49(48)61-50)38-28-30-47-43(32-38)39-21-10-11-24-45(39)60(47)55-57-53(35-17-6-2-7-18-35)56-54(58-55)36-19-8-3-9-20-36/h1-11,15-21,24,28,30,32,37,40-42,44,46,48-52H,12-14,22-23,25-27,29,31,33H2
InChIKeyZVNRZCXQOHHVSA-UHFFFAOYSA-N
MW818.15 g/mol
LogP12.89
Rot. Bonds5

About 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane

13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane (PubChem CID 169431835) has the molecular formula C55H55N5S and a molecular weight of 818.15 g/mol. Its IUPAC name is 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane.

Molecular Properties

Compound Name13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane
PubChem CID169431835
Molecular FormulaC55H55N5S
Molecular Weight818.15 g/mol
Exact Mass817.42
IUPAC Name13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(C5CC6SC7CCCCC7N7C8CCC(c9ccccc9)CC8C8CCCC5C8C67)ccc43)n2)cc1
InChIInChI=1S/C55H55N5S/c1-4-15-34(16-5-1)37-27-29-46-44(31-37)41-23-14-22-40-42(33-50-52(51(40)41)59(46)48-25-12-13-26-49(48)61-50)38-28-30-47-43(32-38)39-21-10-11-24-45(39)60(47)55-57-53(35-17-6-2-7-18-35)56-54(58-55)36-19-8-3-9-20-36/h1-11,15-21,24,28,30,32,37,40-42,44,46,48-52H,12-14,22-23,25-27,29,31,33H2
InChIKeyZVNRZCXQOHHVSA-UHFFFAOYSA-N
XLogP12.89
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.15
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane with MolForge

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Related Compounds

5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-8-thia-1-azahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosane
CID 174033968
17-[19-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-8-thia-1-azahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosan-6-yl]-5-(trifluoromethyl)-8-thia-1-azahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosane
CID 174033961
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
CID 77458892
2-[9-(4-cyclohexylphenyl)carbazol-3-yl]-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 140916221
3-carbazol-9-yl-9-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 146572883
3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 146573156
3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 146573165
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(3-phenylcarbazol-9-yl)carbazole
CID 58556490
3-(9H-fluoren-9-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 176723054
9-[4-[(1S)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclohexyl]phenyl]carbazole
CID 146522545
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
3,6-dicyclohexyl-9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;bis(9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole)
CID 159010237

Frequently Asked Questions

What is the IUPAC name of 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane?
The IUPAC name of 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane (CID 169431835) is 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane.
What is the SMILES notation for 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane?
The canonical SMILES for 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(C5CC6SC7CCCCC7N7C8CCC(c9ccccc9)CC8C8CCCC5C8C67)ccc43)n2)cc1.
What is the InChIKey of 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane?
The InChIKey is ZVNRZCXQOHHVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55N5S/c1-4-15-34(16-5-1)37-27-29-46-44(31-37)41-23-14-22-40-42(33-50-52(51(40)41)59(46)48-25-12-13-26-49(48)61-50)38-28-30-47-43(32-38)39-21-10-11-24-45(39)60(47)55-57-53(35-17-6-2-7-18-35)56-54(58-55)36-19-8-3-9-20-36/h1-11,15-21,24,28,30,32,37,40-42,44,46,48-52H,12-14,22-23,25-27,29,31,33H2.
What are the key properties of 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane?
13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane has a molecular weight of 818.15 g/mol, XLogP of 12.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosane is sourced from PubChem (CID 169431835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).