9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde

C36H36N2O — CID 172869489

IUPAC9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
SMILESCCCCCCCn1c2ccccc2c2cc(C=Cc3ccc4c(c3)c3cc(C=O)ccc3n4CC)ccc21
InChIInChI=1S/C36H36N2O/c1-3-5-6-7-10-21-38-33-12-9-8-11-29(33)30-22-26(16-19-36(30)38)13-14-27-15-18-34-31(23-27)32-24-28(25-39)17-20-35(32)37(34)4-2/h8-9,11-20,22-25H,3-7,10,21H2,1-2H3
InChIKeyNDYREURBKYFHHE-UHFFFAOYSA-N
MW512.70 g/mol
LogP9.88
Rot. Bonds10

About 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde

9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde (PubChem CID 172869489) has the molecular formula C36H36N2O and a molecular weight of 512.70 g/mol. Its IUPAC name is 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde.

Molecular Properties

Compound Name9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
PubChem CID172869489
Molecular FormulaC36H36N2O
Molecular Weight512.70 g/mol
Exact Mass512.28
IUPAC Name9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
SMILESCCCCCCCn1c2ccccc2c2cc(C=Cc3ccc4c(c3)c3cc(C=O)ccc3n4CC)ccc21
InChIInChI=1S/C36H36N2O/c1-3-5-6-7-10-21-38-33-12-9-8-11-29(33)30-22-26(16-19-36(30)38)13-14-27-15-18-34-31(23-27)32-24-28(25-39)17-20-35(32)37(34)4-2/h8-9,11-20,22-25H,3-7,10,21H2,1-2H3
InChIKeyNDYREURBKYFHHE-UHFFFAOYSA-N
XLogP9.88
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-octylcarbazole-2-carbaldehyde
CID 71623415
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
CID 90046031
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazole-3-carbaldehyde
CID 156767863
benzene;9-octylcarbazole
CID 175067369
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
CID 139088492
9-ethyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]carbazole-3-carbaldehyde
CID 156767860
(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 102452821
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde?
The IUPAC name of 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde (CID 172869489) is 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde.
What is the SMILES notation for 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde?
The canonical SMILES for 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde is CCCCCCCn1c2ccccc2c2cc(C=Cc3ccc4c(c3)c3cc(C=O)ccc3n4CC)ccc21.
What is the InChIKey of 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde?
The InChIKey is NDYREURBKYFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O/c1-3-5-6-7-10-21-38-33-12-9-8-11-29(33)30-22-26(16-19-36(30)38)13-14-27-15-18-34-31(23-27)32-24-28(25-39)17-20-35(32)37(34)4-2/h8-9,11-20,22-25H,3-7,10,21H2,1-2H3.
What are the key properties of 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde?
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde has a molecular weight of 512.70 g/mol, XLogP of 9.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde is sourced from PubChem (CID 172869489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).