3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]

C41H26O2S — CID 130262611

IUPAC3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
SMILESO=S(=O)(c1ccccc1)c1cccc(-c2ccc3c4c(cccc24)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1
InChIInChI=1S/C41H26O2S/c42-44(43,28-13-2-1-3-14-28)29-15-10-12-27(26-29)30-24-25-35-33-18-6-9-22-38(33)41(39-23-11-19-34(30)40(35)39)36-20-7-4-16-31(36)32-17-5-8-21-37(32)41/h1-26H
InChIKeyANPGBFWDAJNDOP-UHFFFAOYSA-N
MW582.72 g/mol
LogP9.68
Rot. Bonds3

About 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]

3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene] (PubChem CID 130262611) has the molecular formula C41H26O2S and a molecular weight of 582.72 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene].

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
PubChem CID130262611
Molecular FormulaC41H26O2S
Molecular Weight582.72 g/mol
Exact Mass582.17
IUPAC Name3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
SMILESO=S(=O)(c1ccccc1)c1cccc(-c2ccc3c4c(cccc24)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1
InChIInChI=1S/C41H26O2S/c42-44(43,28-13-2-1-3-14-28)29-15-10-12-27(26-29)30-24-25-35-33-18-6-9-22-38(33)41(39-23-11-19-34(30)40(35)39)36-20-7-4-16-31(36)32-17-5-8-21-37(32)41/h1-26H
InChIKeyANPGBFWDAJNDOP-UHFFFAOYSA-N
XLogP9.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,3-diphenyl-N-(3-phenylnaphthalen-2-yl)-7,7'-spirobi[benzo[a]phenalene]-3'-amine
CID 164977572
2-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-3-ylphenyl)pyridine
CID 155460562
N-(9,9-dimethylfluoren-3-yl)-N,3-diphenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-amine
CID 168811963
2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158025405
12-(9,9'-spirobi[fluorene]-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170013597
N-naphthalen-2-yl-3-phenyl-N-(2-phenylnaphthalen-1-yl)-7,7'-spirobi[benzo[a]phenalene]-9'-amine
CID 164955814
2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485109
CID 166995561
CID 166995561
N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-1-yl-3-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-amine
CID 168811965
12-(3-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030715
2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460644
2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]
CID 170037139

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]?
The IUPAC name of 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene] (CID 130262611) is 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene].
What is the SMILES notation for 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]?
The canonical SMILES for 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene] is O=S(=O)(c1ccccc1)c1cccc(-c2ccc3c4c(cccc24)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1.
What is the InChIKey of 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]?
The InChIKey is ANPGBFWDAJNDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26O2S/c42-44(43,28-13-2-1-3-14-28)29-15-10-12-27(26-29)30-24-25-35-33-18-6-9-22-38(33)41(39-23-11-19-34(30)40(35)39)36-20-7-4-16-31(36)32-17-5-8-21-37(32)41/h1-26H.
What are the key properties of 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]?
3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene] has a molecular weight of 582.72 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene] is sourced from PubChem (CID 130262611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).