9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole

C51H44N4S — CID 171597412

IUPAC9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)sc3cc(C5NC(c6ccccc6)NC(c6ccc7c(c6)c6ccccc6n7C6CCCCC6)N5)ccc34)c2)cc1
InChIInChI=1S/C51H44N4S/c1-4-13-33(14-5-1)35-17-12-18-36(29-35)37-23-26-42-43-27-24-39(32-48(43)56-47(42)31-37)51-53-49(34-15-6-2-7-16-34)52-50(54-51)38-25-28-46-44(30-38)41-21-10-11-22-45(41)55(46)40-19-8-3-9-20-40/h1-2,4-7,10-18,21-32,40,49-54H,3,8-9,19-20H2
InChIKeyVNNZPNKSSNCPMQ-UHFFFAOYSA-N
MW745.01 g/mol
LogP13.18
Rot. Bonds6

About 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole

9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole (PubChem CID 171597412) has the molecular formula C51H44N4S and a molecular weight of 745.01 g/mol. Its IUPAC name is 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole.

Molecular Properties

Compound Name9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole
PubChem CID171597412
Molecular FormulaC51H44N4S
Molecular Weight745.01 g/mol
Exact Mass744.33
IUPAC Name9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)sc3cc(C5NC(c6ccccc6)NC(c6ccc7c(c6)c6ccccc6n7C6CCCCC6)N5)ccc34)c2)cc1
InChIInChI=1S/C51H44N4S/c1-4-13-33(14-5-1)35-17-12-18-36(29-35)37-23-26-42-43-27-24-39(32-48(43)56-47(42)31-37)51-53-49(34-15-6-2-7-16-34)52-50(54-51)38-25-28-46-44(30-38)41-21-10-11-22-45(41)55(46)40-19-8-3-9-20-40/h1-2,4-7,10-18,21-32,40,49-54H,3,8-9,19-20H2
InChIKeyVNNZPNKSSNCPMQ-UHFFFAOYSA-N
XLogP13.18
TPSA41.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 513.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane
CID 171597153
3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenylcarbazole
CID 170061394
3-phenyl-9-(7-phenyldibenzothiophen-3-yl)carbazole
CID 170279316
3-[9-(3-dibenzothiophen-3-yl-5-phenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 155305939
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
CID 145085176
9-dibenzothiophen-3-yl-3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265425
N-[4-[4-(9-cyclohexylcarbazol-3-yl)naphthalen-1-yl]phenyl]-N,4-diphenylaniline;N-[4-[5-(9-cyclohexylcarbazol-3-yl)naphthalen-1-yl]phenyl]-N,4-diphenylaniline;N-[4-[3-(9-cyclohexylcarbazol-3-yl)phenyl]phenyl]-N,4-diphenylaniline;3-[3-(9-cyclohexylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline;3-[4-(9-cyclohexylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline;4-[4-(9-cyclohexylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 161496271
9-[4-(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-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
CID 163869835
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]carbazole
CID 129311945
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole?
The IUPAC name of 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole (CID 171597412) is 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole.
What is the SMILES notation for 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole?
The canonical SMILES for 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole is c1ccc(-c2cccc(-c3ccc4c(c3)sc3cc(C5NC(c6ccccc6)NC(c6ccc7c(c6)c6ccccc6n7C6CCCCC6)N5)ccc34)c2)cc1.
What is the InChIKey of 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole?
The InChIKey is VNNZPNKSSNCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N4S/c1-4-13-33(14-5-1)35-17-12-18-36(29-35)37-23-26-42-43-27-24-39(32-48(43)56-47(42)31-37)51-53-49(34-15-6-2-7-16-34)52-50(54-51)38-25-28-46-44(30-38)41-21-10-11-22-45(41)55(46)40-19-8-3-9-20-40/h1-2,4-7,10-18,21-32,40,49-54H,3,8-9,19-20H2.
What are the key properties of 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole?
9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole has a molecular weight of 745.01 g/mol, XLogP of 13.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole is sourced from PubChem (CID 171597412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).