11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]

C58H34O — CID 177127643

IUPAC11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2c(cccc2-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cccc4cccc2c34)Oc2ccc3ccccc3c21
InChIInChI=1S/C58H34O/c1-2-18-37-35(15-1)33-34-52-55(37)58(46-27-8-3-19-38(46)39-20-4-9-28-47(39)58)56-43(25-14-32-51(56)59-52)42-24-13-31-50-54(42)44-22-6-10-29-48(44)57(50)45-26-7-5-21-40(45)41-23-11-16-36-17-12-30-49(57)53(36)41/h1-34H
InChIKeyVBWYATCPGTVETO-UHFFFAOYSA-N
MW746.91 g/mol
LogP14.47
Rot. Bonds1

About 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]

11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene] (PubChem CID 177127643) has the molecular formula C58H34O and a molecular weight of 746.91 g/mol. Its IUPAC name is 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene].

Molecular Properties

Compound Name11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]
PubChem CID177127643
Molecular FormulaC58H34O
Molecular Weight746.91 g/mol
Exact Mass746.26
IUPAC Name11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2c(cccc2-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cccc4cccc2c34)Oc2ccc3ccccc3c21
InChIInChI=1S/C58H34O/c1-2-18-37-35(15-1)33-34-52-55(37)58(46-27-8-3-19-38(46)39-20-4-9-28-47(39)58)56-43(25-14-32-51(56)59-52)42-24-13-31-50-54(42)44-22-6-10-29-48(44)57(50)45-26-7-5-21-40(45)41-23-11-16-36-17-12-30-49(57)53(36)41/h1-34H
InChIKeyVBWYATCPGTVETO-UHFFFAOYSA-N
XLogP14.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170014620
2'-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-4-ylspiro[fluorene-9,9'-xanthene]
CID 170037298
3-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 177127719
16-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-12-oxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 177126818
10-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170035840
2'-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylphenyl)spiro[fluorene-9,9'-xanthene]
CID 170031817
4-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015453
spiro[hexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene-18,9'-xanthene]
CID 171742859
12-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-4'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126905
9,9-dimethyl-1-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
CID 170019541
9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene
CID 170018464
4-naphtho[1,2-b][1]benzofuran-7-yl-12-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170035913

Frequently Asked Questions

What is the IUPAC name of 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]?
The IUPAC name of 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene] (CID 177127643) is 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene].
What is the SMILES notation for 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]?
The canonical SMILES for 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2c(cccc2-c2cccc3c2-c2ccccc2C32c3ccccc3-c3cccc4cccc2c34)Oc2ccc3ccccc3c21.
What is the InChIKey of 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]?
The InChIKey is VBWYATCPGTVETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34O/c1-2-18-37-35(15-1)33-34-52-55(37)58(46-27-8-3-19-38(46)39-20-4-9-28-47(39)58)56-43(25-14-32-51(56)59-52)42-24-13-31-50-54(42)44-22-6-10-29-48(44)57(50)45-26-7-5-21-40(45)41-23-11-16-36-17-12-30-49(57)53(36)41/h1-34H.
What are the key properties of 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]?
11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene] has a molecular weight of 746.91 g/mol, XLogP of 14.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene] is sourced from PubChem (CID 177127643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).