2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]

C61H36 — CID 123728298

IUPAC2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3cccc4cc5c(ccc6ccccc65)cc34)ccc2-c2ccc(-c3cccc4cc5ccc6ccccc6c5cc34)cc21
InChIInChI=1S/C61H36/c1-3-15-45-37(11-1)24-26-42-33-53-40(32-54(42)45)14-10-19-47(53)43-27-29-51-52-30-28-44(48-20-9-13-39-31-41-25-23-38-12-2-4-16-46(38)56(41)36-55(39)48)35-60(52)61(59(51)34-43)57-21-7-5-17-49(57)50-18-6-8-22-58(50)61/h1-36H
InChIKeyNKGWRWBAEQWJRN-UHFFFAOYSA-N
MW768.96 g/mol
LogP16.28
Rot. Bonds2

About 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]

2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene] (PubChem CID 123728298) has the molecular formula C61H36 and a molecular weight of 768.96 g/mol. Its IUPAC name is 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]
PubChem CID123728298
Molecular FormulaC61H36
Molecular Weight768.96 g/mol
Exact Mass768.28
IUPAC Name2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3cccc4cc5c(ccc6ccccc65)cc34)ccc2-c2ccc(-c3cccc4cc5ccc6ccccc6c5cc34)cc21
InChIInChI=1S/C61H36/c1-3-15-45-37(11-1)24-26-42-33-53-40(32-54(42)45)14-10-19-47(53)43-27-29-51-52-30-28-44(48-20-9-13-39-31-41-25-23-38-12-2-4-16-46(38)56(41)36-55(39)48)35-60(52)61(59(51)34-43)57-21-7-5-17-49(57)50-18-6-8-22-58(50)61/h1-36H
InChIKeyNKGWRWBAEQWJRN-UHFFFAOYSA-N
XLogP16.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
CID 140873354
2'-bromo-7'-naphthalen-1-yl-9,9'-spirobi[fluorene]
CID 130452820
2-[3-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 154591149
2-naphthalen-1-yl-9,9-diphenylfluorene;hydroiodide
CID 144939232
4-[9,10-bis(9,9-diphenylfluoren-2-yl)anthracen-2-yl]benzo[a]anthracene
CID 156676922
3,3',6,6'-tetramethyl-2,2',7,7'-tetra(triphenylen-2-yl)-9,9'-spirobi[fluorene];2,2',7,7'-tetra(tetracen-1-yl)-9,9'-spirobi[fluorene]
CID 160504023
1-[9-(2-hydroxynaphthalen-1-yl)-2,7-dinaphthalen-1-ylfluoren-9-yl]naphthalen-2-ol
CID 176888059
11-phenylbenzo[a]anthracene
CID 123665695
2-[3-(3-naphthalen-1-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591181
2-(5-bromonaphthalen-1-yl)-9,9'-spirobi[fluorene]
CID 142725067
2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485109
2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 157161440

Frequently Asked Questions

What is the IUPAC name of 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]?
The IUPAC name of 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene] (CID 123728298) is 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene].
What is the SMILES notation for 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]?
The canonical SMILES for 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene] is c1ccc2c(c1)-c1ccccc1C21c2cc(-c3cccc4cc5c(ccc6ccccc65)cc34)ccc2-c2ccc(-c3cccc4cc5ccc6ccccc6c5cc34)cc21.
What is the InChIKey of 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]?
The InChIKey is NKGWRWBAEQWJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36/c1-3-15-45-37(11-1)24-26-42-33-53-40(32-54(42)45)14-10-19-47(53)43-27-29-51-52-30-28-44(48-20-9-13-39-31-41-25-23-38-12-2-4-16-46(38)56(41)36-55(39)48)35-60(52)61(59(51)34-43)57-21-7-5-17-49(57)50-18-6-8-22-58(50)61/h1-36H.
What are the key properties of 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]?
2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene] has a molecular weight of 768.96 g/mol, XLogP of 16.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene] is sourced from PubChem (CID 123728298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).