N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine

C39H36N4 — CID 54577607

IUPACN,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine
SMILESc1ccc2c(c1)Cc1c-2nc2ccccc2c1NCCCCCCCNc1c2c(nc3ccccc13)-c1ccccc1C2
InChIInChI=1S/C39H36N4/c1(2-12-22-40-36-30-18-8-10-20-34(30)42-38-28-16-6-4-14-26(28)24-32(36)38)3-13-23-41-37-31-19-9-11-21-35(31)43-39-29-17-7-5-15-27(29)25-33(37)39/h4-11,14-21H,1-3,12-13,22-25H2,(H,40,42)(H,41,43)
InChIKeyNQXQNWAFOUTKOY-UHFFFAOYSA-N
MW560.75 g/mol
LogP9.40
Rot. Bonds10

About N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine

N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine (PubChem CID 54577607) has the molecular formula C39H36N4 and a molecular weight of 560.75 g/mol. Its IUPAC name is N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine
PubChem CID54577607
Molecular FormulaC39H36N4
Molecular Weight560.75 g/mol
Exact Mass560.29
IUPAC NameN,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine
SMILESc1ccc2c(c1)Cc1c-2nc2ccccc2c1NCCCCCCCNc1c2c(nc3ccccc13)-c1ccccc1C2
InChIInChI=1S/C39H36N4/c1(2-12-22-40-36-30-18-8-10-20-34(30)42-38-28-16-6-4-14-26(28)24-32(36)38)3-13-23-41-37-31-19-9-11-21-35(31)43-39-29-17-7-5-15-27(29)25-33(37)39/h4-11,14-21H,1-3,12-13,22-25H2,(H,40,42)(H,41,43)
InChIKeyNQXQNWAFOUTKOY-UHFFFAOYSA-N
XLogP9.40
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine?
The IUPAC name of N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine (CID 54577607) is N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine?
The canonical SMILES for N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine is c1ccc2c(c1)Cc1c-2nc2ccccc2c1NCCCCCCCNc1c2c(nc3ccccc13)-c1ccccc1C2.
What is the InChIKey of N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine?
The InChIKey is NQXQNWAFOUTKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4/c1(2-12-22-40-36-30-18-8-10-20-34(30)42-38-28-16-6-4-14-26(28)24-32(36)38)3-13-23-41-37-31-19-9-11-21-35(31)43-39-29-17-7-5-15-27(29)25-33(37)39/h4-11,14-21H,1-3,12-13,22-25H2,(H,40,42)(H,41,43).
What are the key properties of N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine?
N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine has a molecular weight of 560.75 g/mol, XLogP of 9.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(11H-indeno[1,2-b]quinolin-10-yl)heptane-1,7-diamine is sourced from PubChem (CID 54577607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).