2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene

C55H46N2OS — CID 145444880

IUPAC2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene
SMILESC=CC.C=Cc1c(/C=C\C)n(-c2ccc(-c3ccc4c(=O)c5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc5sc4c3)cc2)c2ccccc12.CC
InChIInChI=1S/C50H34N2OS.C3H6.C2H6/c1-3-11-44-38(4-2)39-12-5-8-15-45(39)51(44)36-26-20-33(21-27-36)35-22-28-42-49(31-35)54-48-29-23-34(30-43(48)50(42)53)32-18-24-37(25-19-32)52-46-16-9-6-13-40(46)41-14-7-10-17-47(41)52;1-3-2;1-2/h3-31H,2H2,1H3;3H,1H2,2H3;1-2H3/b11-3-;;
InChIKeyLXSXWTDSJLWFQY-APRVNQMFSA-N
MW783.05 g/mol
LogP15.68
Rot. Bonds6

About 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene

2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene (PubChem CID 145444880) has the molecular formula C55H46N2OS and a molecular weight of 783.05 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene
PubChem CID145444880
Molecular FormulaC55H46N2OS
Molecular Weight783.05 g/mol
Exact Mass782.33
IUPAC Name2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene
SMILESC=CC.C=Cc1c(/C=C\C)n(-c2ccc(-c3ccc4c(=O)c5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc5sc4c3)cc2)c2ccccc12.CC
InChIInChI=1S/C50H34N2OS.C3H6.C2H6/c1-3-11-44-38(4-2)39-12-5-8-15-45(39)51(44)36-26-20-33(21-27-36)35-22-28-42-49(31-35)54-48-29-23-34(30-43(48)50(42)53)32-18-24-37(25-19-32)52-46-16-9-6-13-40(46)41-14-7-10-17-47(41)52;1-3-2;1-2/h3-31H,2H2,1H3;3H,1H2,2H3;1-2H3/b11-3-;;
InChIKeyLXSXWTDSJLWFQY-APRVNQMFSA-N
XLogP15.68
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.05
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole
CID 174303299
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
CID 167425338
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
9-(7-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170278398
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
2-(8-chlorodibenzothiophen-2-yl)-9-phenylcarbazole;prop-1-ene
CID 145430466
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-N-phenylaniline
CID 143438004
3-(9-dibenzothiophen-3-ylcarbazol-3-yl)-6-phenyl-9-(4-phenylphenyl)carbazole
CID 170072646
12-[4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]phenyl]-11-phenylindolo[2,3-a]carbazole
CID 144788021
3-phenyl-9-(7-phenyldibenzothiophen-3-yl)carbazole
CID 170279316
9-(8-dibenzothiophen-2-yldibenzothiophen-3-yl)carbazole
CID 170688683
3-[2-ethenyl-1-[4-(4-phenylphenyl)phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-(2-phenylphenyl)carbazole
CID 177063540

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene (CID 145444880) is 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene is C=CC.C=Cc1c(/C=C\C)n(-c2ccc(-c3ccc4c(=O)c5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc5sc4c3)cc2)c2ccccc12.CC.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene?
The InChIKey is LXSXWTDSJLWFQY-APRVNQMFSA-N. The full InChI is InChI=1S/C50H34N2OS.C3H6.C2H6/c1-3-11-44-38(4-2)39-12-5-8-15-45(39)51(44)36-26-20-33(21-27-36)35-22-28-42-49(31-35)54-48-29-23-34(30-43(48)50(42)53)32-18-24-37(25-19-32)52-46-16-9-6-13-40(46)41-14-7-10-17-47(41)52;1-3-2;1-2/h3-31H,2H2,1H3;3H,1H2,2H3;1-2H3/b11-3-;;.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene?
2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene has a molecular weight of 783.05 g/mol, XLogP of 15.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-ylphenyl)-6-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]thioxanthen-9-one;ethane;prop-1-ene is sourced from PubChem (CID 145444880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).