5,6-diheptylindolo[2,1-a]isoquinoline

C30H39N — CID 162407481

IUPAC5,6-diheptylindolo[2,1-a]isoquinoline
SMILESCCCCCCCc1c(CCCCCCC)n2c3ccccc3cc2c2ccccc12
InChIInChI=1S/C30H39N/c1-3-5-7-9-11-19-26-25-18-14-15-20-27(25)30-23-24-17-13-16-21-28(24)31(30)29(26)22-12-10-8-6-4-2/h13-18,20-21,23H,3-12,19,22H2,1-2H3
InChIKeyDXQSYTRHVQOZIO-UHFFFAOYSA-N
MW413.65 g/mol
LogP9.27
Rot. Bonds12

About 5,6-diheptylindolo[2,1-a]isoquinoline

5,6-diheptylindolo[2,1-a]isoquinoline (PubChem CID 162407481) has the molecular formula C30H39N and a molecular weight of 413.65 g/mol. Its IUPAC name is 5,6-diheptylindolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name5,6-diheptylindolo[2,1-a]isoquinoline
PubChem CID162407481
Molecular FormulaC30H39N
Molecular Weight413.65 g/mol
Exact Mass413.31
IUPAC Name5,6-diheptylindolo[2,1-a]isoquinoline
SMILESCCCCCCCc1c(CCCCCCC)n2c3ccccc3cc2c2ccccc12
InChIInChI=1S/C30H39N/c1-3-5-7-9-11-19-26-25-18-14-15-20-27(25)30-23-24-17-13-16-21-28(24)31(30)29(26)22-12-10-8-6-4-2/h13-18,20-21,23H,3-12,19,22H2,1-2H3
InChIKeyDXQSYTRHVQOZIO-UHFFFAOYSA-N
XLogP9.27
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 58130605
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CID 90782201
2-(10-dodecylanthracen-9-yl)-5-[5-(10-dodecylanthracen-9-yl)thiophen-2-yl]thiophene
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1-heptyl-3-methylnaphthalen-2-ol
CID 135074977
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CID 157482146
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CID 605822

Frequently Asked Questions

What is the IUPAC name of 5,6-diheptylindolo[2,1-a]isoquinoline?
The IUPAC name of 5,6-diheptylindolo[2,1-a]isoquinoline (CID 162407481) is 5,6-diheptylindolo[2,1-a]isoquinoline.
What is the SMILES notation for 5,6-diheptylindolo[2,1-a]isoquinoline?
The canonical SMILES for 5,6-diheptylindolo[2,1-a]isoquinoline is CCCCCCCc1c(CCCCCCC)n2c3ccccc3cc2c2ccccc12.
What is the InChIKey of 5,6-diheptylindolo[2,1-a]isoquinoline?
The InChIKey is DXQSYTRHVQOZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N/c1-3-5-7-9-11-19-26-25-18-14-15-20-27(25)30-23-24-17-13-16-21-28(24)31(30)29(26)22-12-10-8-6-4-2/h13-18,20-21,23H,3-12,19,22H2,1-2H3.
What are the key properties of 5,6-diheptylindolo[2,1-a]isoquinoline?
5,6-diheptylindolo[2,1-a]isoquinoline has a molecular weight of 413.65 g/mol, XLogP of 9.27, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diheptylindolo[2,1-a]isoquinoline is sourced from PubChem (CID 162407481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).