bis(7-bromotriphenylen-2-yl)methanethione

C37H20Br2S — CID 146864022

IUPACbis(7-bromotriphenylen-2-yl)methanethione
SMILESS=C(c1ccc2c3ccc(Br)cc3c3ccccc3c2c1)c1ccc2c3ccc(Br)cc3c3ccccc3c2c1
InChIInChI=1S/C37H20Br2S/c38-23-11-15-31-29-13-9-21(17-33(29)25-5-1-3-7-27(25)35(31)19-23)37(40)22-10-14-30-32-16-12-24(39)20-36(32)28-8-4-2-6-26(28)34(30)18-22/h1-20H
InChIKeySLKCATPOWSWCIR-UHFFFAOYSA-N
MW656.44 g/mol
LogP11.90
Rot. Bonds2

About bis(7-bromotriphenylen-2-yl)methanethione

bis(7-bromotriphenylen-2-yl)methanethione (PubChem CID 146864022) has the molecular formula C37H20Br2S and a molecular weight of 656.44 g/mol. Its IUPAC name is bis(7-bromotriphenylen-2-yl)methanethione.

Molecular Properties

Compound Namebis(7-bromotriphenylen-2-yl)methanethione
PubChem CID146864022
Molecular FormulaC37H20Br2S
Molecular Weight656.44 g/mol
Exact Mass653.97
IUPAC Namebis(7-bromotriphenylen-2-yl)methanethione
SMILESS=C(c1ccc2c3ccc(Br)cc3c3ccccc3c2c1)c1ccc2c3ccc(Br)cc3c3ccccc3c2c1
InChIInChI=1S/C37H20Br2S/c38-23-11-15-31-29-13-9-21(17-33(29)25-5-1-3-7-27(25)35(31)19-23)37(40)22-10-14-30-32-16-12-24(39)20-36(32)28-8-4-2-6-26(28)34(30)18-22/h1-20H
InChIKeySLKCATPOWSWCIR-UHFFFAOYSA-N
XLogP11.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.44
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,6-dibromobenzo[b]triphenylene
CID 155269401
2-bromotriphenylene;triphenylen-2-ylboronic acid
CID 160518339
10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 89308355
6,10-dibromophenanthren-9-amine
CID 171782215
10-bromophenanthro[9,10-b]pyrazine
CID 58224572
2-prop-1-en-2-yltriphenylene
CID 142551751
2-bromo-9,10-diphenylanthracene
CID 22247163
3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene
CID 142739231
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
2,3-dibromotriphenylene
CID 164807175
(3,6-dibromo-10-phosphanylphenanthren-9-yl)phosphane
CID 89338350
6-bromo-1,2-dihydrotriphenylene
CID 144751099

Frequently Asked Questions

What is the IUPAC name of bis(7-bromotriphenylen-2-yl)methanethione?
The IUPAC name of bis(7-bromotriphenylen-2-yl)methanethione (CID 146864022) is bis(7-bromotriphenylen-2-yl)methanethione.
What is the SMILES notation for bis(7-bromotriphenylen-2-yl)methanethione?
The canonical SMILES for bis(7-bromotriphenylen-2-yl)methanethione is S=C(c1ccc2c3ccc(Br)cc3c3ccccc3c2c1)c1ccc2c3ccc(Br)cc3c3ccccc3c2c1.
What is the InChIKey of bis(7-bromotriphenylen-2-yl)methanethione?
The InChIKey is SLKCATPOWSWCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20Br2S/c38-23-11-15-31-29-13-9-21(17-33(29)25-5-1-3-7-27(25)35(31)19-23)37(40)22-10-14-30-32-16-12-24(39)20-36(32)28-8-4-2-6-26(28)34(30)18-22/h1-20H.
What are the key properties of bis(7-bromotriphenylen-2-yl)methanethione?
bis(7-bromotriphenylen-2-yl)methanethione has a molecular weight of 656.44 g/mol, XLogP of 11.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-bromotriphenylen-2-yl)methanethione is sourced from PubChem (CID 146864022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).