heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one

C118H158N8O — CID 161334477

IUPACheptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one
SMILESCC/C=C\C/C=C\CC(=O)CCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H25NO.7C14H19N/c1-2-3-4-5-6-7-12-18(22)13-10-11-17-16-21-20-15-9-8-14-19(17)20;7*1-2-3-4-5-8-12-11-15-14-10-7-6-9-13(12)14/h3-4,6-9,14-16,21H,2,5,10-13H2,1H3;7*6-7,9-11,15H,2-5,8H2,1H3/b4-3-,7-6-;;;;;;;
InChIKeyVLVPRPKPKGCXFC-VZIGRWKHSA-N
MW1704.62 g/mol
LogP35.40
Rot. Bonds44

About heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one

heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one (PubChem CID 161334477) has the molecular formula C118H158N8O and a molecular weight of 1704.62 g/mol. Its IUPAC name is heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one.

Molecular Properties

Compound Nameheptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one
PubChem CID161334477
Molecular FormulaC118H158N8O
Molecular Weight1704.62 g/mol
Exact Mass1703.26
IUPAC Nameheptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one
SMILESCC/C=C\C/C=C\CC(=O)CCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H25NO.7C14H19N/c1-2-3-4-5-6-7-12-18(22)13-10-11-17-16-21-20-15-9-8-14-19(17)20;7*1-2-3-4-5-8-12-11-15-14-10-7-6-9-13(12)14/h3-4,6-9,14-16,21H,2,5,10-13H2,1H3;7*6-7,9-11,15H,2-5,8H2,1H3/b4-3-,7-6-;;;;;;;
InChIKeyVLVPRPKPKGCXFC-VZIGRWKHSA-N
XLogP35.40
TPSA143.39 Ų
H-Bond Donors8
H-Bond Acceptors1
Rotatable Bonds44
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.62
LogP ≤ 535.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one?
The IUPAC name of heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one (CID 161334477) is heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one.
What is the SMILES notation for heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one?
The canonical SMILES for heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one is CC/C=C\C/C=C\CC(=O)CCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.CCCCCCc1c[nH]c2ccccc12.
What is the InChIKey of heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one?
The InChIKey is VLVPRPKPKGCXFC-VZIGRWKHSA-N. The full InChI is InChI=1S/C20H25NO.7C14H19N/c1-2-3-4-5-6-7-12-18(22)13-10-11-17-16-21-20-15-9-8-14-19(17)20;7*1-2-3-4-5-8-12-11-15-14-10-7-6-9-13(12)14/h3-4,6-9,14-16,21H,2,5,10-13H2,1H3;7*6-7,9-11,15H,2-5,8H2,1H3/b4-3-,7-6-;;;;;;;.
What are the key properties of heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one?
heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one has a molecular weight of 1704.62 g/mol, XLogP of 35.40, 44 rotatable bonds, 8 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(3-hexyl-1H-indole);(6Z,9Z)-1-(1H-indol-3-yl)dodeca-6,9-dien-4-one is sourced from PubChem (CID 161334477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).