4-triphenylen-2-yliodanuidyldibenzothiophene

C30H18IS- — CID 147845065

IUPAC4-triphenylen-2-yliodanuidyldibenzothiophene
SMILESc1ccc2c(c1)sc1c([I-]c3ccc4c5ccccc5c5ccccc5c4c3)cccc12
InChIInChI=1S/C30H18IS/c1-2-10-22-20(8-1)21-9-3-4-11-23(21)27-18-19(16-17-24(22)27)31-28-14-7-13-26-25-12-5-6-15-29(25)32-30(26)28/h1-18H/q-1
InChIKeyTXGIDCQOIBVPSZ-UHFFFAOYSA-N
MW537.45 g/mol
LogP5.64
Rot. Bonds2

About 4-triphenylen-2-yliodanuidyldibenzothiophene

4-triphenylen-2-yliodanuidyldibenzothiophene (PubChem CID 147845065) has the molecular formula C30H18IS- and a molecular weight of 537.45 g/mol. Its IUPAC name is 4-triphenylen-2-yliodanuidyldibenzothiophene.

Molecular Properties

Compound Name4-triphenylen-2-yliodanuidyldibenzothiophene
PubChem CID147845065
Molecular FormulaC30H18IS-
Molecular Weight537.45 g/mol
Exact Mass537.02
IUPAC Name4-triphenylen-2-yliodanuidyldibenzothiophene
SMILESc1ccc2c(c1)sc1c([I-]c3ccc4c5ccccc5c5ccccc5c4c3)cccc12
InChIInChI=1S/C30H18IS/c1-2-10-22-20(8-1)21-9-3-4-11-23(21)27-18-19(16-17-24(22)27)31-28-14-7-13-26-25-12-5-6-15-29(25)32-30(26)28/h1-18H/q-1
InChIKeyTXGIDCQOIBVPSZ-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
dibenzothiophene;methane
CID 162233710
19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90337097
4-triphenylen-2-ylsulfonyldibenzothiophene
CID 163774217
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
4-(15-dibenzothiophen-4-yl-3-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428975
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
tetra(dibenzothiophen-4-yl)-λ4-sulfane
CID 134590724
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989

Frequently Asked Questions

What is the IUPAC name of 4-triphenylen-2-yliodanuidyldibenzothiophene?
The IUPAC name of 4-triphenylen-2-yliodanuidyldibenzothiophene (CID 147845065) is 4-triphenylen-2-yliodanuidyldibenzothiophene.
What is the SMILES notation for 4-triphenylen-2-yliodanuidyldibenzothiophene?
The canonical SMILES for 4-triphenylen-2-yliodanuidyldibenzothiophene is c1ccc2c(c1)sc1c([I-]c3ccc4c5ccccc5c5ccccc5c4c3)cccc12.
What is the InChIKey of 4-triphenylen-2-yliodanuidyldibenzothiophene?
The InChIKey is TXGIDCQOIBVPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18IS/c1-2-10-22-20(8-1)21-9-3-4-11-23(21)27-18-19(16-17-24(22)27)31-28-14-7-13-26-25-12-5-6-15-29(25)32-30(26)28/h1-18H/q-1.
What are the key properties of 4-triphenylen-2-yliodanuidyldibenzothiophene?
4-triphenylen-2-yliodanuidyldibenzothiophene has a molecular weight of 537.45 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-triphenylen-2-yliodanuidyldibenzothiophene is sourced from PubChem (CID 147845065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).