3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran

C52H38O — CID 168808914

IUPAC3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c3c(ccc2c1)C1(c2cc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)ccc2-3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H38O/c1-2-10-37-32(9-1)19-22-45-51(37)44-21-18-33(28-46(44)52(45)35-24-30-23-31(26-35)27-36(52)25-30)49-40-12-3-5-14-42(40)50(43-15-6-4-13-41(43)49)34-17-20-39-38-11-7-8-16-47(38)53-48(39)29-34/h1-22,28-31,35-36H,23-27H2
InChIKeyBEQTYEZIPZTEIM-UHFFFAOYSA-N
MW678.88 g/mol
LogP14.10
Rot. Bonds2

About 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran

3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran (PubChem CID 168808914) has the molecular formula C52H38O and a molecular weight of 678.88 g/mol. Its IUPAC name is 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
PubChem CID168808914
Molecular FormulaC52H38O
Molecular Weight678.88 g/mol
Exact Mass678.29
IUPAC Name3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c3c(ccc2c1)C1(c2cc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)ccc2-3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H38O/c1-2-10-37-32(9-1)19-22-45-51(37)44-21-18-33(28-46(44)52(45)35-24-30-23-31(26-35)27-36(52)25-30)49-40-12-3-5-14-42(40)50(43-15-6-4-13-41(43)49)34-17-20-39-38-11-7-8-16-47(38)53-48(39)29-34/h1-22,28-31,35-36H,23-27H2
InChIKeyBEQTYEZIPZTEIM-UHFFFAOYSA-N
XLogP14.10
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
CID 168808964
3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylanthracen-9-yl)dibenzofuran
CID 167009001
2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 167353759
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
N-naphthalen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine
CID 155399634
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393695
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
CID 167269644
spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 162698475
2-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122426146
4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine
CID 168834527
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808985

Frequently Asked Questions

What is the IUPAC name of 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran (CID 168808914) is 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran is c1ccc2c3c(ccc2c1)C1(c2cc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)ccc2-3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran?
The InChIKey is BEQTYEZIPZTEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38O/c1-2-10-37-32(9-1)19-22-45-51(37)44-21-18-33(28-46(44)52(45)35-24-30-23-31(26-35)27-36(52)25-30)49-40-12-3-5-14-42(40)50(43-15-6-4-13-41(43)49)34-17-20-39-38-11-7-8-16-47(38)53-48(39)29-34/h1-22,28-31,35-36H,23-27H2.
What are the key properties of 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran?
3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran has a molecular weight of 678.88 g/mol, XLogP of 14.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 168808914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).