2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]

C56H42 — CID 168808985

IUPAC2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
SMILESc1ccc2cc3c(cc2c1)-c1ccc(-c2c4ccccc4c(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C56H42/c1-2-12-40-32-53-51(31-39(40)11-1)46-25-24-41(33-52(46)56(53)42-27-34-26-35(29-42)30-43(56)28-34)55-49-17-7-5-15-47(49)54(48-16-6-8-18-50(48)55)38-22-20-37(21-23-38)45-19-9-13-36-10-3-4-14-44(36)45/h1-25,31-35,42-43H,26-30H2
InChIKeyNHEPOPWCYOWVSH-UHFFFAOYSA-N
MW714.95 g/mol
LogP15.02
Rot. Bonds3

About 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]

2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene] (PubChem CID 168808985) has the molecular formula C56H42 and a molecular weight of 714.95 g/mol. Its IUPAC name is 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene].

Molecular Properties

Compound Name2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
PubChem CID168808985
Molecular FormulaC56H42
Molecular Weight714.95 g/mol
Exact Mass714.33
IUPAC Name2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
SMILESc1ccc2cc3c(cc2c1)-c1ccc(-c2c4ccccc4c(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C56H42/c1-2-12-40-32-53-51(31-39(40)11-1)46-25-24-41(33-52(46)56(53)42-27-34-26-35(29-42)30-43(56)28-34)55-49-17-7-5-15-47(49)54(48-16-6-8-18-50(48)55)38-22-20-37(21-23-38)45-19-9-13-36-10-3-4-14-44(36)45/h1-25,31-35,42-43H,26-30H2
InChIKeyNHEPOPWCYOWVSH-UHFFFAOYSA-N
XLogP15.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 515.02
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

8'-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 168808966
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
2',3'-difluoro-7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,9'-fluorene]
CID 164819176
4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808869
8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808727
4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
CID 164819318
8'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808718
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
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
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
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176794968
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503

Frequently Asked Questions

What is the IUPAC name of 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]?
The IUPAC name of 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene] (CID 168808985) is 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene].
What is the SMILES notation for 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]?
The canonical SMILES for 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene] is c1ccc2cc3c(cc2c1)-c1ccc(-c2c4ccccc4c(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc24)cc1C31C2CC3CC(C2)CC1C3.
What is the InChIKey of 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]?
The InChIKey is NHEPOPWCYOWVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42/c1-2-12-40-32-53-51(31-39(40)11-1)46-25-24-41(33-52(46)56(53)42-27-34-26-35(29-42)30-43(56)28-34)55-49-17-7-5-15-47(49)54(48-16-6-8-18-50(48)55)38-22-20-37(21-23-38)45-19-9-13-36-10-3-4-14-44(36)45/h1-25,31-35,42-43H,26-30H2.
What are the key properties of 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]?
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene] has a molecular weight of 714.95 g/mol, XLogP of 15.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene] is sourced from PubChem (CID 168808985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).