3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole

C50H30N2S — CID 163630750

IUPAC3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole
SMILESc1ccc2c(c1)ccc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6sc7ccccc7c56)ccc43)cccc12
InChIInChI=1S/C50H30N2S/c1-2-12-34-31(11-1)23-26-38-35(34)16-9-19-44(38)51-42-17-6-3-13-36(42)40-29-32(24-27-45(40)51)33-25-28-46-41(30-33)37-14-4-7-18-43(37)52(46)47-20-10-22-49-50(47)39-15-5-8-21-48(39)53-49/h1-30H
InChIKeyHVVOMQYYKKNVFZ-UHFFFAOYSA-N
MW690.87 g/mol
LogP14.22
Rot. Bonds3

About 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole

3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole (PubChem CID 163630750) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole.

Molecular Properties

Compound Name3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole
PubChem CID163630750
Molecular FormulaC50H30N2S
Molecular Weight690.87 g/mol
Exact Mass690.21
IUPAC Name3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole
SMILESc1ccc2c(c1)ccc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6sc7ccccc7c56)ccc43)cccc12
InChIInChI=1S/C50H30N2S/c1-2-12-34-31(11-1)23-26-38-35(34)16-9-19-44(38)51-42-17-6-3-13-36(42)40-29-32(24-27-45(40)51)33-25-28-46-41(30-33)37-14-4-7-18-43(37)52(46)47-20-10-22-49-50(47)39-15-5-8-21-48(39)53-49/h1-30H
InChIKeyHVVOMQYYKKNVFZ-UHFFFAOYSA-N
XLogP14.22
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
9-dibenzothiophen-1-yl-3-[10-(3-phenylphenyl)phenanthren-3-yl]carbazole
CID 167289270
3-(3-anthracen-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90310025
8-(9-dibenzothiophen-1-ylcarbazol-3-yl)-11-(3-phenylphenyl)benzo[a]carbazole
CID 167243638
2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-5-naphthalen-2-ylbenzo[b]carbazole
CID 167243987
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
8-(9-dibenzothiophen-1-ylcarbazol-3-yl)-11-(7-phenylnaphthalen-2-yl)benzo[a]carbazole
CID 167243655
2-(9-dibenzothiophen-1-yl-7-phenylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243474
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
N-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 88898926
3-[9-(3-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-naphthalen-1-ylcarbazole
CID 155305808

Frequently Asked Questions

What is the IUPAC name of 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole?
The IUPAC name of 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole (CID 163630750) is 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole.
What is the SMILES notation for 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole?
The canonical SMILES for 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole is c1ccc2c(c1)ccc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6sc7ccccc7c56)ccc43)cccc12.
What is the InChIKey of 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole?
The InChIKey is HVVOMQYYKKNVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-2-12-34-31(11-1)23-26-38-35(34)16-9-19-44(38)51-42-17-6-3-13-36(42)40-29-32(24-27-45(40)51)33-25-28-46-41(30-33)37-14-4-7-18-43(37)52(46)47-20-10-22-49-50(47)39-15-5-8-21-48(39)53-49/h1-30H.
What are the key properties of 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole?
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole has a molecular weight of 690.87 g/mol, XLogP of 14.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole is sourced from PubChem (CID 163630750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).