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

C49H51N5S — CID 174033968

IUPAC5-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(C5CCC6C(C5)SC5CCCC7C8CCCC9CCCC(C98)N6C57)ccc43)n2)cc1
InChIInChI=1S/C49H51N5S/c1-3-12-31(13-4-1)47-50-48(32-14-5-2-6-15-32)52-49(51-47)54-39-21-8-7-18-35(39)38-28-33(24-26-40(38)54)34-25-27-41-44(29-34)55-43-23-11-20-37-36-19-9-16-30-17-10-22-42(45(30)36)53(41)46(37)43/h1-8,12-15,18,21,24,26,28,30,34,36-37,41-46H,9-11,16-17,19-20,22-23,25,27,29H2
InChIKeyWYNRFLDHDCCHDB-UHFFFAOYSA-N
MW742.05 g/mol
LogP11.49
Rot. Bonds4

About 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

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 (PubChem CID 174033968) has the molecular formula C49H51N5S and a molecular weight of 742.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID174033968
Molecular FormulaC49H51N5S
Molecular Weight742.05 g/mol
Exact Mass741.39
IUPAC Name5-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(C5CCC6C(C5)SC5CCCC7C8CCCC9CCCC(C98)N6C57)ccc43)n2)cc1
InChIInChI=1S/C49H51N5S/c1-3-12-31(13-4-1)47-50-48(32-14-5-2-6-15-32)52-49(51-47)54-39-21-8-7-18-35(39)38-28-33(24-26-40(38)54)34-25-27-41-44(29-34)55-43-23-11-20-37-36-19-9-16-30-17-10-22-42(45(30)36)53(41)46(37)43/h1-8,12-15,18,21,24,26,28,30,34,36-37,41-46H,9-11,16-17,19-20,22-23,25,27,29H2
InChIKeyWYNRFLDHDCCHDB-UHFFFAOYSA-N
XLogP11.49
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.05
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
3-(9H-fluoren-9-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 176723054
2-[9-(4-cyclohexylphenyl)carbazol-3-yl]-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 140916221
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
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-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(3-phenylcarbazol-9-yl)carbazole
CID 58556490
3,9-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(9-phenylcarbazol-2-yl)carbazole
CID 122431757
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6-bis[9-(4-methylphenyl)carbazol-3-yl]carbazole
CID 58556534

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(C5CCC6C(C5)SC5CCCC7C8CCCC9CCCC(C98)N6C57)ccc43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is WYNRFLDHDCCHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N5S/c1-3-12-31(13-4-1)47-50-48(32-14-5-2-6-15-32)52-49(51-47)54-39-21-8-7-18-35(39)38-28-33(24-26-40(38)54)34-25-27-41-44(29-34)55-43-23-11-20-37-36-19-9-16-30-17-10-22-42(45(30)36)53(41)46(37)43/h1-8,12-15,18,21,24,26,28,30,34,36-37,41-46H,9-11,16-17,19-20,22-23,25,27,29H2.
What are the key properties of 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?
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 has a molecular weight of 742.05 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174033968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).