9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole

C47H39N3 — CID 123201990

IUPAC9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole
SMILESC1=CC2CC1CC2CCCCn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C47H39N3/c1-5-16-44-36(12-1)37-13-2-6-17-45(37)49(44)34-22-24-42-40(29-34)41-30-35(50-46-18-7-3-14-38(46)39-15-4-8-19-47(39)50)23-25-43(41)48(42)26-10-9-11-32-27-31-20-21-33(32)28-31/h1-8,12-25,29-33H,9-11,26-28H2
InChIKeyWLQCQFSIMQIOPR-UHFFFAOYSA-N
MW645.85 g/mol
LogP12.37
Rot. Bonds7

About 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole

9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 123201990) has the molecular formula C47H39N3 and a molecular weight of 645.85 g/mol. Its IUPAC name is 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole
PubChem CID123201990
Molecular FormulaC47H39N3
Molecular Weight645.85 g/mol
Exact Mass645.31
IUPAC Name9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole
SMILESC1=CC2CC1CC2CCCCn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C47H39N3/c1-5-16-44-36(12-1)37-13-2-6-17-45(37)49(44)34-22-24-42-40(29-34)41-30-35(50-46-18-7-3-14-38(46)39-15-4-8-19-47(39)50)23-25-43(41)48(42)26-10-9-11-32-27-31-20-21-33(32)28-31/h1-8,12-25,29-33H,9-11,26-28H2
InChIKeyWLQCQFSIMQIOPR-UHFFFAOYSA-N
XLogP12.37
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole
CID 89007581
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121274440
3-carbazol-9-yl-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 149208011
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
9-(4-carbazol-9-ylbutyl)-3,6-dimethylcarbazole
CID 58771349
2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate
CID 70991096
3-carbazol-9-yl-9-[9-(2-carbazol-9-ylphenyl)carbazol-3-yl]carbazole
CID 167209844
bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]methanone
CID 102359107
10-(9-ethylcarbazol-3-yl)acridin-9-one
CID 163562999
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole?
The IUPAC name of 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole (CID 123201990) is 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole.
What is the SMILES notation for 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole?
The canonical SMILES for 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole is C1=CC2CC1CC2CCCCn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole?
The InChIKey is WLQCQFSIMQIOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N3/c1-5-16-44-36(12-1)37-13-2-6-17-45(37)49(44)34-22-24-42-40(29-34)41-30-35(50-46-18-7-3-14-38(46)39-15-4-8-19-47(39)50)23-25-43(41)48(42)26-10-9-11-32-27-31-20-21-33(32)28-31/h1-8,12-25,29-33H,9-11,26-28H2.
What are the key properties of 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole?
9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 645.85 g/mol, XLogP of 12.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 123201990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).