anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one

C53H39NOS — CID 157341353

IUPACanthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one
SMILESC(=C/c1ccccc1)\c1ccccc1.O=c1c2ccccc2sc2ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C14H12.C13H8OS.C12H9N/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-10H;1-12H;1-8H;1-8,13H/b;12-11+;;
InChIKeyBGKXXNVAHAIYIS-SMMBSLBLSA-N
MW737.97 g/mol
LogP14.59
Rot. Bonds2

About anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one

anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one (PubChem CID 157341353) has the molecular formula C53H39NOS and a molecular weight of 737.97 g/mol. Its IUPAC name is anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one.

Molecular Properties

Compound Nameanthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one
PubChem CID157341353
Molecular FormulaC53H39NOS
Molecular Weight737.97 g/mol
Exact Mass737.28
IUPAC Nameanthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one
SMILESC(=C/c1ccccc1)\c1ccccc1.O=c1c2ccccc2sc2ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C14H12.C13H8OS.C12H9N/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-10H;1-12H;1-8H;1-8,13H/b;12-11+;;
InChIKeyBGKXXNVAHAIYIS-SMMBSLBLSA-N
XLogP14.59
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.97
LogP ≤ 514.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[(E)-2-[4-[(E)-2-anthracen-2-ylethenyl]phenyl]ethenyl]anthracene;2-[(E)-2-[4-[(E)-2-dibenzothiophen-2-ylethenyl]phenyl]ethenyl]dibenzothiophene
CID 143526425
1,1'-biphenyl;thioxanthen-9-one
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10H-acridin-9-one
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3-[2-[4-[4-[(Z)-2-(9H-carbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]-9H-carbazole
CID 163731823
3-chloro-2-(2-phenylethenyl)-1H-quinolin-4-one
CID 91989561
aniline;thioxanthen-9-one
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anthracene;dibenzothiophene;nonadecane
CID 87963246
3-[(E)-2-phenylethenyl]-1H-quinolin-2-one
CID 12867118
10H-acridin-9-one;ethane
CID 91525380
10-chloronaphtho[2,3-b]thioxanthen-14-one
CID 59502506

Frequently Asked Questions

What is the IUPAC name of anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one?
The IUPAC name of anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one (CID 157341353) is anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one.
What is the SMILES notation for anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one?
The canonical SMILES for anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one is C(=C/c1ccccc1)\c1ccccc1.O=c1c2ccccc2sc2ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one?
The InChIKey is BGKXXNVAHAIYIS-SMMBSLBLSA-N. The full InChI is InChI=1S/C14H10.C14H12.C13H8OS.C12H9N/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-10H;1-12H;1-8H;1-8,13H/b;12-11+;;.
What are the key properties of anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one?
anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one has a molecular weight of 737.97 g/mol, XLogP of 14.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;9H-carbazole;(E)-stilbene;thioxanthen-9-one is sourced from PubChem (CID 157341353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).