3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine

C59H46N4O — CID 163663143

IUPAC3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCC#CC(CC)(c1ccc2c(c1)c1ccccc1n2-c1cnc2oc3ccccc3c2c1)n1c2ccccc2c2cc([C@](C)(C/C=C\C)n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C59H46N4O/c1-5-8-34-58(4,62-52-25-15-10-19-42(52)43-20-11-16-26-53(43)62)39-29-32-55-48(35-39)45-22-12-17-27-54(45)63(55)59(7-3,33-6-2)40-30-31-51-47(36-40)44-21-9-14-24-50(44)61(51)41-37-49-46-23-13-18-28-56(46)64-57(49)60-38-41/h5,8-32,35-38H,7,34H2,1-4H3/b8-5-/t58-,59?/m0/s1
InChIKeyIWCKXXNGKFGUOP-UCSUKRBJSA-N
MW827.04 g/mol
LogP15.20
Rot. Bonds8

About 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine

3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 163663143) has the molecular formula C59H46N4O and a molecular weight of 827.04 g/mol. Its IUPAC name is 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID163663143
Molecular FormulaC59H46N4O
Molecular Weight827.04 g/mol
Exact Mass826.37
IUPAC Name3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCC#CC(CC)(c1ccc2c(c1)c1ccccc1n2-c1cnc2oc3ccccc3c2c1)n1c2ccccc2c2cc([C@](C)(C/C=C\C)n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C59H46N4O/c1-5-8-34-58(4,62-52-25-15-10-19-42(52)43-20-11-16-26-53(43)62)39-29-32-55-48(35-39)45-22-12-17-27-54(45)63(55)59(7-3,33-6-2)40-30-31-51-47(36-40)44-21-9-14-24-50(44)61(51)41-37-49-46-23-13-18-28-56(46)64-57(49)60-38-41/h5,8-32,35-38H,7,34H2,1-4H3/b8-5-/t58-,59?/m0/s1
InChIKeyIWCKXXNGKFGUOP-UCSUKRBJSA-N
XLogP15.20
TPSA40.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine (CID 163663143) is 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine is CC#CC(CC)(c1ccc2c(c1)c1ccccc1n2-c1cnc2oc3ccccc3c2c1)n1c2ccccc2c2cc([C@](C)(C/C=C\C)n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is IWCKXXNGKFGUOP-UCSUKRBJSA-N. The full InChI is InChI=1S/C59H46N4O/c1-5-8-34-58(4,62-52-25-15-10-19-42(52)43-20-11-16-26-53(43)62)39-29-32-55-48(35-39)45-22-12-17-27-54(45)63(55)59(7-3,33-6-2)40-30-31-51-47(36-40)44-21-9-14-24-50(44)61(51)41-37-49-46-23-13-18-28-56(46)64-57(49)60-38-41/h5,8-32,35-38H,7,34H2,1-4H3/b8-5-/t58-,59?/m0/s1.
What are the key properties of 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine?
3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 827.04 g/mol, XLogP of 15.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[(Z,2S)-2-carbazol-9-ylhex-4-en-2-yl]carbazol-9-yl]hex-4-yn-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 163663143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).