4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine

C41H68N2 — CID 67058500

IUPAC4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine
SMILESCCCCCCCN(CCCCCCC)c1cccc2c1-c1c(cccc1N(CCCCCCC)CCCCCCC)C2
InChIInChI=1S/C41H68N2/c1-5-9-13-17-21-31-42(32-22-18-14-10-6-2)38-29-25-27-36-35-37-28-26-30-39(41(37)40(36)38)43(33-23-19-15-11-7-3)34-24-20-16-12-8-4/h25-30H,5-24,31-35H2,1-4H3
InChIKeyRFXBMVBACWCNDQ-UHFFFAOYSA-N
MW589.01 g/mol
LogP12.75
Rot. Bonds26

About 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine

4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine (PubChem CID 67058500) has the molecular formula C41H68N2 and a molecular weight of 589.01 g/mol. Its IUPAC name is 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine.

Molecular Properties

Compound Name4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine
PubChem CID67058500
Molecular FormulaC41H68N2
Molecular Weight589.01 g/mol
Exact Mass588.54
IUPAC Name4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine
SMILESCCCCCCCN(CCCCCCC)c1cccc2c1-c1c(cccc1N(CCCCCCC)CCCCCCC)C2
InChIInChI=1S/C41H68N2/c1-5-9-13-17-21-31-42(32-22-18-14-10-6-2)38-29-25-27-36-35-37-28-26-30-39(41(37)40(36)38)43(33-23-19-15-11-7-3)34-24-20-16-12-8-4/h25-30H,5-24,31-35H2,1-4H3
InChIKeyRFXBMVBACWCNDQ-UHFFFAOYSA-N
XLogP12.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine?
The IUPAC name of 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine (CID 67058500) is 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine.
What is the SMILES notation for 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine?
The canonical SMILES for 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine is CCCCCCCN(CCCCCCC)c1cccc2c1-c1c(cccc1N(CCCCCCC)CCCCCCC)C2.
What is the InChIKey of 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine?
The InChIKey is RFXBMVBACWCNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N2/c1-5-9-13-17-21-31-42(32-22-18-14-10-6-2)38-29-25-27-36-35-37-28-26-30-39(41(37)40(36)38)43(33-23-19-15-11-7-3)34-24-20-16-12-8-4/h25-30H,5-24,31-35H2,1-4H3.
What are the key properties of 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine?
4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine has a molecular weight of 589.01 g/mol, XLogP of 12.75, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,5-N,5-N-tetraheptyl-9H-fluorene-4,5-diamine is sourced from PubChem (CID 67058500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).