9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]

C29H19BrS — CID 155036568

IUPAC9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]
SMILESBrc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)C1C=Cc3ccccc3C21
InChIInChI=1S/C29H19BrS/c30-19-14-15-21-25(17-19)29(24-16-13-18-7-1-2-8-20(18)28(21)24)22-9-3-5-11-26(22)31-27-12-6-4-10-23(27)29/h1-17,24,28H
InChIKeyWAKZCWDKVBLZBE-UHFFFAOYSA-N
MW479.44 g/mol
LogP8.04
Rot. Bonds

About 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]

9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene] (PubChem CID 155036568) has the molecular formula C29H19BrS and a molecular weight of 479.44 g/mol. Its IUPAC name is 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene].

Molecular Properties

Compound Name9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]
PubChem CID155036568
Molecular FormulaC29H19BrS
Molecular Weight479.44 g/mol
Exact Mass478.04
IUPAC Name9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]
SMILESBrc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)C1C=Cc3ccccc3C21
InChIInChI=1S/C29H19BrS/c30-19-14-15-21-25(17-19)29(24-16-13-18-7-1-2-8-20(18)28(21)24)22-9-3-5-11-26(22)31-27-12-6-4-10-23(27)29/h1-17,24,28H
InChIKeyWAKZCWDKVBLZBE-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]?
The IUPAC name of 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene] (CID 155036568) is 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene].
What is the SMILES notation for 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]?
The canonical SMILES for 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene] is Brc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)C1C=Cc3ccccc3C21.
What is the InChIKey of 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]?
The InChIKey is WAKZCWDKVBLZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrS/c30-19-14-15-21-25(17-19)29(24-16-13-18-7-1-2-8-20(18)28(21)24)22-9-3-5-11-26(22)31-27-12-6-4-10-23(27)29/h1-17,24,28H.
What are the key properties of 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]?
9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene] has a molecular weight of 479.44 g/mol, XLogP of 8.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene] is sourced from PubChem (CID 155036568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).