9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one

C49H31NOS — CID 153394500

IUPAC9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one
SMILESC=C/C=C(\C=C)n1c(=O)c2ccc(-c3cccc4sc5ccccc5c34)cc2c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc21
InChIInChI=1S/C49H31NOS/c1-3-12-33(4-2)50-45-26-23-31(30-21-24-39-37-15-6-5-13-35(37)36-14-7-8-16-38(36)42(39)27-30)28-44(45)43-29-32(22-25-40(43)49(50)51)34-18-11-20-47-48(34)41-17-9-10-19-46(41)52-47/h3-29H,1-2H2/b33-12+
InChIKeySKAMXPRQMWCIDU-RVDKCFQWSA-N
MW681.86 g/mol
LogP13.53
Rot. Bonds5

About 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one

9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one (PubChem CID 153394500) has the molecular formula C49H31NOS and a molecular weight of 681.86 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one.

Molecular Properties

Compound Name9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one
PubChem CID153394500
Molecular FormulaC49H31NOS
Molecular Weight681.86 g/mol
Exact Mass681.21
IUPAC Name9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one
SMILESC=C/C=C(\C=C)n1c(=O)c2ccc(-c3cccc4sc5ccccc5c34)cc2c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc21
InChIInChI=1S/C49H31NOS/c1-3-12-33(4-2)50-45-26-23-31(30-21-24-39-37-15-6-5-13-35(37)36-14-7-8-16-38(36)42(39)27-30)28-44(45)43-29-32(22-25-40(43)49(50)51)34-18-11-20-47-48(34)41-17-9-10-19-46(41)52-47/h3-29H,1-2H2/b33-12+
InChIKeySKAMXPRQMWCIDU-RVDKCFQWSA-N
XLogP13.53
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
3-dibenzothiophen-1-yl-9-dibenzothiophen-4-yl-6-phenylcarbazole
CID 163571308
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 145167467
9-(9-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-2-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole
CID 158837485
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
CID 145269130
6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
CID 142512929
3-dibenzothiophen-1-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118449069
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline
CID 144844370

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one?
The IUPAC name of 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one (CID 153394500) is 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one.
What is the SMILES notation for 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one?
The canonical SMILES for 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one is C=C/C=C(\C=C)n1c(=O)c2ccc(-c3cccc4sc5ccccc5c34)cc2c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc21.
What is the InChIKey of 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one?
The InChIKey is SKAMXPRQMWCIDU-RVDKCFQWSA-N. The full InChI is InChI=1S/C49H31NOS/c1-3-12-33(4-2)50-45-26-23-31(30-21-24-39-37-15-6-5-13-35(37)36-14-7-8-16-38(36)42(39)27-30)28-44(45)43-29-32(22-25-40(43)49(50)51)34-18-11-20-47-48(34)41-17-9-10-19-46(41)52-47/h3-29H,1-2H2/b33-12+.
What are the key properties of 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one?
9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one has a molecular weight of 681.86 g/mol, XLogP of 13.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one is sourced from PubChem (CID 153394500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).