1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran

C54H40O — CID 168803567

IUPAC1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran
SMILESc1ccc2c(c1)-c1cc(-c3ccc(-c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4c3oc3ccccc34)ccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C54H40O/c1-2-8-42-35(7-1)17-18-38-30-37(19-21-43(38)42)34-13-15-36(16-14-34)44-22-23-45(53-52(44)47-10-4-6-12-51(47)55-53)39-20-24-50-48(31-39)46-9-3-5-11-49(46)54(50)40-26-32-25-33(28-40)29-41(54)27-32/h1-24,30-33,40-41H,25-29H2
InChIKeyUDEJWZRFCCZOGZ-UHFFFAOYSA-N
MW704.91 g/mol
LogP14.62
Rot. Bonds3

About 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran

1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran (PubChem CID 168803567) has the molecular formula C54H40O and a molecular weight of 704.91 g/mol. Its IUPAC name is 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran.

Molecular Properties

Compound Name1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran
PubChem CID168803567
Molecular FormulaC54H40O
Molecular Weight704.91 g/mol
Exact Mass704.31
IUPAC Name1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran
SMILESc1ccc2c(c1)-c1cc(-c3ccc(-c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4c3oc3ccccc34)ccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C54H40O/c1-2-8-42-35(7-1)17-18-38-30-37(19-21-43(38)42)34-13-15-36(16-14-34)44-22-23-45(53-52(44)47-10-4-6-12-51(47)55-53)39-20-24-50-48(31-39)46-9-3-5-11-49(46)54(50)40-26-32-25-33(28-40)29-41(54)27-32/h1-24,30-33,40-41H,25-29H2
InChIKeyUDEJWZRFCCZOGZ-UHFFFAOYSA-N
XLogP14.62
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-naphthalen-1-yl-1-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran
CID 168803856
methane;N-(4-naphthalen-1-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-(4-naphthalen-2-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-phenanthren-2-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine
CID 163873104
2-[4-(6'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]dibenzofuran
CID 168803731
N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567778
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573656
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573683
N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393603
N-(4-naphthalen-1-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine
CID 156573602
N-(9,9-dimethylfluoren-3-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(3-naphthalen-1-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-phenanthren-2-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 157226955
N-(4-phenylphenyl)-N-[4-[3-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[3-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-1-amine;N-(4-phenylphenyl)-N-[4-[4-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[4-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-2-amine;N-(4-phenylphenyl)-N-[4-[4-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 163902822
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393695

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran?
The IUPAC name of 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran (CID 168803567) is 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran.
What is the SMILES notation for 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran?
The canonical SMILES for 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran is c1ccc2c(c1)-c1cc(-c3ccc(-c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4c3oc3ccccc34)ccc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran?
The InChIKey is UDEJWZRFCCZOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40O/c1-2-8-42-35(7-1)17-18-38-30-37(19-21-43(38)42)34-13-15-36(16-14-34)44-22-23-45(53-52(44)47-10-4-6-12-51(47)55-53)39-20-24-50-48(31-39)46-9-3-5-11-49(46)54(50)40-26-32-25-33(28-40)29-41(54)27-32/h1-24,30-33,40-41H,25-29H2.
What are the key properties of 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran?
1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran has a molecular weight of 704.91 g/mol, XLogP of 14.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenanthren-2-ylphenyl)-4-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran is sourced from PubChem (CID 168803567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).