9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole

C50H37NO — CID 134511638

IUPAC9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole
SMILESC=C(/C=C\C(=C/C)c1cccc2ccccc12)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C(C)(C)c1ccc3c(oc4ccccc43)c1-2
InChIInChI=1S/C50H37NO/c1-5-32(36-18-12-14-33-13-6-7-15-37(33)36)22-21-31(2)34-23-28-46-42(29-34)38-16-8-10-19-45(38)51(46)35-24-25-41-44(30-35)50(3,4)43-27-26-40-39-17-9-11-20-47(39)52-49(40)48(41)43/h5-30H,2H2,1,3-4H3/b22-21-,32-5+
InChIKeyDAQBEMUMQSYATH-RXTVZWDESA-N
MW667.85 g/mol
LogP13.82
Rot. Bonds5

About 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole

9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole (PubChem CID 134511638) has the molecular formula C50H37NO and a molecular weight of 667.85 g/mol. Its IUPAC name is 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole.

Molecular Properties

Compound Name9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole
PubChem CID134511638
Molecular FormulaC50H37NO
Molecular Weight667.85 g/mol
Exact Mass667.29
IUPAC Name9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole
SMILESC=C(/C=C\C(=C/C)c1cccc2ccccc12)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C(C)(C)c1ccc3c(oc4ccccc43)c1-2
InChIInChI=1S/C50H37NO/c1-5-32(36-18-12-14-33-13-6-7-15-37(33)36)22-21-31(2)34-23-28-46-42(29-34)38-16-8-10-19-45(38)51(46)35-24-25-41-44(30-35)50(3,4)43-27-26-40-39-17-9-11-20-47(39)52-49(40)48(41)43/h5-30H,2H2,1,3-4H3/b22-21-,32-5+
InChIKeyDAQBEMUMQSYATH-RXTVZWDESA-N
XLogP13.82
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole?
The IUPAC name of 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole (CID 134511638) is 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole.
What is the SMILES notation for 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole?
The canonical SMILES for 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole is C=C(/C=C\C(=C/C)c1cccc2ccccc12)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C(C)(C)c1ccc3c(oc4ccccc43)c1-2.
What is the InChIKey of 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole?
The InChIKey is DAQBEMUMQSYATH-RXTVZWDESA-N. The full InChI is InChI=1S/C50H37NO/c1-5-32(36-18-12-14-33-13-6-7-15-37(33)36)22-21-31(2)34-23-28-46-42(29-34)38-16-8-10-19-45(38)51(46)35-24-25-41-44(30-35)50(3,4)43-27-26-40-39-17-9-11-20-47(39)52-49(40)48(41)43/h5-30H,2H2,1,3-4H3/b22-21-,32-5+.
What are the key properties of 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole?
9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole has a molecular weight of 667.85 g/mol, XLogP of 13.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole is sourced from PubChem (CID 134511638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).