3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole

C55H45N — CID 167165210

IUPAC3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole
SMILESCC1CC2CC(C)C3(c4ccccc4-c4c(-c5c6ccccc6c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccccc56)cccc43)C(C1)C2
InChIInChI=1S/C55H45N/c1-34-29-36-31-35(2)55(38(30-34)32-36)48-24-12-10-22-45(48)54-46(23-14-25-49(54)55)53-43-20-8-6-18-41(43)52(42-19-7-9-21-44(42)53)37-27-28-51-47(33-37)40-17-11-13-26-50(40)56(51)39-15-4-3-5-16-39/h3-28,33-36,38H,29-32H2,1-2H3
InChIKeyNIMWAISWXQCBRA-UHFFFAOYSA-N
MW719.97 g/mol
LogP14.78
Rot. Bonds3

About 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole

3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole (PubChem CID 167165210) has the molecular formula C55H45N and a molecular weight of 719.97 g/mol. Its IUPAC name is 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole
PubChem CID167165210
Molecular FormulaC55H45N
Molecular Weight719.97 g/mol
Exact Mass719.36
IUPAC Name3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole
SMILESCC1CC2CC(C)C3(c4ccccc4-c4c(-c5c6ccccc6c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccccc56)cccc43)C(C1)C2
InChIInChI=1S/C55H45N/c1-34-29-36-31-35(2)55(38(30-34)32-36)48-24-12-10-22-45(48)54-46(23-14-25-49(54)55)53-43-20-8-6-18-41(43)52(42-19-7-9-21-44(42)53)37-27-28-51-47(33-37)40-17-11-13-26-50(40)56(51)39-15-4-3-5-16-39/h3-28,33-36,38H,29-32H2,1-2H3
InChIKeyNIMWAISWXQCBRA-UHFFFAOYSA-N
XLogP14.78
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.97
LogP ≤ 514.78
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

9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-4'-ylanthracen-9-yl)carbazole
CID 164819192
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-4'-ylcarbazole
CID 164810227
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
3-[4-[4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-spiro[adamantane-2,9'-fluorene]-4'-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 156561672
9-phenyl-3-(4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-7'-yl-1,3,5-triazin-2-yl)carbazole
CID 167353778
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
9-(3-carbazol-9-ylphenyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-adamantane]
CID 164819333
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810005
9-[4-[10-(2-ethyl-4-ethylidene-6-methylspiro[cyclohexane-1,9'-fluorene]-4'-yl)anthracen-9-yl]phenyl]carbazole
CID 167165126
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
CID 147889742
2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164819295

Frequently Asked Questions

What is the IUPAC name of 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole?
The IUPAC name of 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole (CID 167165210) is 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole is CC1CC2CC(C)C3(c4ccccc4-c4c(-c5c6ccccc6c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccccc56)cccc43)C(C1)C2.
What is the InChIKey of 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole?
The InChIKey is NIMWAISWXQCBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N/c1-34-29-36-31-35(2)55(38(30-34)32-36)48-24-12-10-22-45(48)54-46(23-14-25-49(54)55)53-43-20-8-6-18-41(43)52(42-19-7-9-21-44(42)53)37-27-28-51-47(33-37)40-17-11-13-26-50(40)56(51)39-15-4-3-5-16-39/h3-28,33-36,38H,29-32H2,1-2H3.
What are the key properties of 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole?
3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole has a molecular weight of 719.97 g/mol, XLogP of 14.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole is sourced from PubChem (CID 167165210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).