5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]

C52H40 — CID 168808797

IUPAC5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4cc5c(c6ccccc46)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c2)cc1
InChIInChI=1S/C52H40/c1-2-13-34(14-3-1)35-15-12-16-36(30-35)49-41-19-5-7-21-43(41)50(44-22-8-6-20-42(44)49)46-31-47-40-18-10-11-24-48(40)52(51(47)45-23-9-4-17-39(45)46)37-26-32-25-33(28-37)29-38(52)27-32/h1-24,30-33,37-38H,25-29H2
InChIKeyIXGQMZADOVEGEQ-UHFFFAOYSA-N
MW664.89 g/mol
LogP13.87
Rot. Bonds3

About 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]

5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] (PubChem CID 168808797) has the molecular formula C52H40 and a molecular weight of 664.89 g/mol. Its IUPAC name is 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene].

Molecular Properties

Compound Name5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
PubChem CID168808797
Molecular FormulaC52H40
Molecular Weight664.89 g/mol
Exact Mass664.31
IUPAC Name5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4cc5c(c6ccccc46)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c2)cc1
InChIInChI=1S/C52H40/c1-2-13-34(14-3-1)35-15-12-16-36(30-35)49-41-19-5-7-21-43(41)50(44-22-8-6-20-42(44)49)46-31-47-40-18-10-11-24-48(40)52(51(47)45-23-9-4-17-39(45)46)37-26-32-25-33(28-37)29-38(52)27-32/h1-24,30-33,37-38H,25-29H2
InChIKeyIXGQMZADOVEGEQ-UHFFFAOYSA-N
XLogP13.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168809012
3'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];3'-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]spiro[adamantane-2,9'-fluorene]
CID 165001984
methane;2'-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]spiro[adamantane-2,9'-fluorene];2'-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[adamantane-2,9'-fluorene]
CID 164976528
trimethyl-[4-[3-[10-(6-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]silane
CID 164819102
6'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168809005
2'-[10-(2,4-diphenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)carbazole
CID 165027791
3'-[10-(2,4-diphenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)carbazole
CID 164972681
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
CID 167353607
8'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808718
9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-4'-ylanthracen-9-yl)carbazole
CID 164819192
2'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];4-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164976675

Frequently Asked Questions

What is the IUPAC name of 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]?
The IUPAC name of 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] (CID 168808797) is 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene].
What is the SMILES notation for 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]?
The canonical SMILES for 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] is c1ccc(-c2cccc(-c3c4ccccc4c(-c4cc5c(c6ccccc46)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)c2)cc1.
What is the InChIKey of 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]?
The InChIKey is IXGQMZADOVEGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40/c1-2-13-34(14-3-1)35-15-12-16-36(30-35)49-41-19-5-7-21-43(41)50(44-22-8-6-20-42(44)49)46-31-47-40-18-10-11-24-48(40)52(51(47)45-23-9-4-17-39(45)46)37-26-32-25-33(28-37)29-38(52)27-32/h1-24,30-33,37-38H,25-29H2.
What are the key properties of 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]?
5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] has a molecular weight of 664.89 g/mol, XLogP of 13.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] is sourced from PubChem (CID 168808797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).