9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole

C58H63N3 — CID 58937439

IUPAC9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
SMILESCCCCCCn1c2ccccc2c2ccc(/C=C/c3ccc4c5ccc(/C=C/c6ccc7c8ccccc8n(CCCCCC)c7c6)cc5n(CCCCCC)c4c3)cc21
InChIInChI=1S/C58H63N3/c1-4-7-10-17-36-59-53-22-15-13-20-47(53)49-32-28-43(39-55(49)59)24-26-45-30-34-51-52-35-31-46(42-58(52)61(57(51)41-45)38-19-12-9-6-3)27-25-44-29-33-50-48-21-14-16-23-54(48)60(56(50)40-44)37-18-11-8-5-2/h13-16,20-35,39-42H,4-12,17-19,36-38H2,1-3H3/b26-24+,27-25+
InChIKeyYKFYFYMEBVKJMJ-OWUYFMIJSA-N
MW802.16 g/mol
LogP17.09
Rot. Bonds19

About 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole

9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole (PubChem CID 58937439) has the molecular formula C58H63N3 and a molecular weight of 802.16 g/mol. Its IUPAC name is 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole.

Molecular Properties

Compound Name9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
PubChem CID58937439
Molecular FormulaC58H63N3
Molecular Weight802.16 g/mol
Exact Mass801.50
IUPAC Name9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
SMILESCCCCCCn1c2ccccc2c2ccc(/C=C/c3ccc4c5ccc(/C=C/c6ccc7c8ccccc8n(CCCCCC)c7c6)cc5n(CCCCCC)c4c3)cc21
InChIInChI=1S/C58H63N3/c1-4-7-10-17-36-59-53-22-15-13-20-47(53)49-32-28-43(39-55(49)59)24-26-45-30-34-51-52-35-31-46(42-58(52)61(57(51)41-45)38-19-12-9-6-3)27-25-44-29-33-50-48-21-14-16-23-54(48)60(56(50)40-44)37-18-11-8-5-2/h13-16,20-35,39-42H,4-12,17-19,36-38H2,1-3H3/b26-24+,27-25+
InChIKeyYKFYFYMEBVKJMJ-OWUYFMIJSA-N
XLogP17.09
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.16
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole?
The IUPAC name of 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole (CID 58937439) is 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole.
What is the SMILES notation for 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole?
The canonical SMILES for 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole is CCCCCCn1c2ccccc2c2ccc(/C=C/c3ccc4c5ccc(/C=C/c6ccc7c8ccccc8n(CCCCCC)c7c6)cc5n(CCCCCC)c4c3)cc21.
What is the InChIKey of 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole?
The InChIKey is YKFYFYMEBVKJMJ-OWUYFMIJSA-N. The full InChI is InChI=1S/C58H63N3/c1-4-7-10-17-36-59-53-22-15-13-20-47(53)49-32-28-43(39-55(49)59)24-26-45-30-34-51-52-35-31-46(42-58(52)61(57(51)41-45)38-19-12-9-6-3)27-25-44-29-33-50-48-21-14-16-23-54(48)60(56(50)40-44)37-18-11-8-5-2/h13-16,20-35,39-42H,4-12,17-19,36-38H2,1-3H3/b26-24+,27-25+.
What are the key properties of 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole?
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole has a molecular weight of 802.16 g/mol, XLogP of 17.09, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole is sourced from PubChem (CID 58937439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).