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]

C62H36O — CID 170035840

IUPAC10-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]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2Oc2c1cc(-c1cccc3c1-c1ccccc1C31c3ccccc3-c3cccc4cccc1c34)c1ccccc21
InChIInChI=1S/C62H36O/c1-2-19-39-37(16-1)34-35-55-59(39)63-60-46-24-4-3-20-40(46)48(36-56(60)62(55)49-28-9-5-21-41(49)42-22-6-10-29-50(42)62)45-27-15-33-54-58(45)47-25-8-12-31-52(47)61(54)51-30-11-7-23-43(51)44-26-13-17-38-18-14-32-53(61)57(38)44/h1-36H
InChIKeyZLBMQNFKRFWTTC-UHFFFAOYSA-N
MW796.97 g/mol
LogP15.63
Rot. Bonds1

About 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]

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] (PubChem CID 170035840) has the molecular formula C62H36O and a molecular weight of 796.97 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10-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]
PubChem CID170035840
Molecular FormulaC62H36O
Molecular Weight796.97 g/mol
Exact Mass796.28
IUPAC Name10-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]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2Oc2c1cc(-c1cccc3c1-c1ccccc1C31c3ccccc3-c3cccc4cccc1c34)c1ccccc21
InChIInChI=1S/C62H36O/c1-2-19-39-37(16-1)34-35-55-59(39)63-60-46-24-4-3-20-40(46)48(36-56(60)62(55)49-28-9-5-21-41(49)42-22-6-10-29-50(42)62)45-27-15-33-54-58(45)47-25-8-12-31-52(47)61(54)51-30-11-7-23-43(51)44-26-13-17-38-18-14-32-53(61)57(38)44/h1-36H
InChIKeyZLBMQNFKRFWTTC-UHFFFAOYSA-N
XLogP15.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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] with MolForge

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Related Compounds

spiro[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 126729461
4'-(2-chlorophenyl)spiro[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 138568930
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[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]-4'-ylphenyl)aniline
CID 138568462
5-spiro[benzo[b]fluorene-11,9'-fluorene]-4'-ylspiro[benzo[c]xanthene-7,9'-fluorene]
CID 170019999
2'-(9,9'-spirobi[fluorene]-2-yl)spiro[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 170034318
11-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[benzo[a]xanthene-12,9'-fluorene]
CID 177127643
N-(2-phenylphenyl)-N-(9,9'-spirobi[fluorene]-3-yl)spiro[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]-4'-amine
CID 135229541
N-(9,9-dimethylfluoren-3-yl)-N-(9,9'-spirobi[fluorene]-3-yl)spiro[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]-4'-amine
CID 135229752
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
N-(9,9-diphenylfluoren-4-yl)-N-(9,9'-spirobi[fluorene]-4-yl)spiro[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]-4'-amine
CID 135229820
N-phenyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]spiro[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]-4'-amine
CID 140918851
N-(9,9-diphenylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[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]-4'-amine
CID 135229488

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2Oc2c1cc(-c1cccc3c1-c1ccccc1C31c3ccccc3-c3cccc4cccc1c34)c1ccccc21.
What is the InChIKey of 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]?
The InChIKey is ZLBMQNFKRFWTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36O/c1-2-19-39-37(16-1)34-35-55-59(39)63-60-46-24-4-3-20-40(46)48(36-56(60)62(55)49-28-9-5-21-41(49)42-22-6-10-29-50(42)62)45-27-15-33-54-58(45)47-25-8-12-31-52(47)61(54)51-30-11-7-23-43(51)44-26-13-17-38-18-14-32-53(61)57(38)44/h1-36H.
What are the key properties of 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]?
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] has a molecular weight of 796.97 g/mol, XLogP of 15.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 170035840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).