5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole

C75H98N4 — CID 90046031

IUPAC5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
SMILESCCCCCCCCCCCCn1c2cc(/C=C/c3ccc4c5cc6c(cc5n(CCCCCCCCCCCC)c4c3)c3ccccc3n6CCCCCCCCCCCC)ccc2c2cc3c(cc21)c1ccccc1n3C
InChIInChI=1S/C75H98N4/c1-5-8-11-14-17-20-23-26-29-36-49-77-69-42-35-33-40-61(69)66-56-75-67(57-73(66)77)63-48-46-59(53-72(63)79(75)51-38-31-28-25-22-19-16-13-10-7-3)44-43-58-45-47-62-65-54-70-64(60-39-32-34-41-68(60)76(70)4)55-74(65)78(71(62)52-58)50-37-30-27-24-21-18-15-12-9-6-2/h32-35,39-48,52-57H,5-31,36-38,49-51H2,1-4H3/b44-43+
InChIKeyBFHXYAKEHZLTFV-VGFSZAGXSA-N
MW1055.64 g/mol
LogP23.59
Rot. Bonds35

About 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole

5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole (PubChem CID 90046031) has the molecular formula C75H98N4 and a molecular weight of 1055.64 g/mol. Its IUPAC name is 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole.

Molecular Properties

Compound Name5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
PubChem CID90046031
Molecular FormulaC75H98N4
Molecular Weight1055.64 g/mol
Exact Mass1054.78
IUPAC Name5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
SMILESCCCCCCCCCCCCn1c2cc(/C=C/c3ccc4c5cc6c(cc5n(CCCCCCCCCCCC)c4c3)c3ccccc3n6CCCCCCCCCCCC)ccc2c2cc3c(cc21)c1ccccc1n3C
InChIInChI=1S/C75H98N4/c1-5-8-11-14-17-20-23-26-29-36-49-77-69-42-35-33-40-61(69)66-56-75-67(57-73(66)77)63-48-46-59(53-72(63)79(75)51-38-31-28-25-22-19-16-13-10-7-3)44-43-58-45-47-62-65-54-70-64(60-39-32-34-41-68(60)76(70)4)55-74(65)78(71(62)52-58)50-37-30-27-24-21-18-15-12-9-6-2/h32-35,39-48,52-57H,5-31,36-38,49-51H2,1-4H3/b44-43+
InChIKeyBFHXYAKEHZLTFV-VGFSZAGXSA-N
XLogP23.59
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.64
LogP ≤ 523.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole?
The IUPAC name of 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole (CID 90046031) is 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole.
What is the SMILES notation for 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole?
The canonical SMILES for 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole is CCCCCCCCCCCCn1c2cc(/C=C/c3ccc4c5cc6c(cc5n(CCCCCCCCCCCC)c4c3)c3ccccc3n6CCCCCCCCCCCC)ccc2c2cc3c(cc21)c1ccccc1n3C.
What is the InChIKey of 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole?
The InChIKey is BFHXYAKEHZLTFV-VGFSZAGXSA-N. The full InChI is InChI=1S/C75H98N4/c1-5-8-11-14-17-20-23-26-29-36-49-77-69-42-35-33-40-61(69)66-56-75-67(57-73(66)77)63-48-46-59(53-72(63)79(75)51-38-31-28-25-22-19-16-13-10-7-3)44-43-58-45-47-62-65-54-70-64(60-39-32-34-41-68(60)76(70)4)55-74(65)78(71(62)52-58)50-37-30-27-24-21-18-15-12-9-6-2/h32-35,39-48,52-57H,5-31,36-38,49-51H2,1-4H3/b44-43+.
What are the key properties of 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole?
5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole has a molecular weight of 1055.64 g/mol, XLogP of 23.59, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole is sourced from PubChem (CID 90046031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).