1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine

C54H36N2 — CID 166866292

IUPAC1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESc1ccc(N(c2cccc3c2Cc2ccccc2-3)c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5Cc5ccccc5-6)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H36N2/c1-3-15-39(16-4-1)55(49-23-11-21-43-41-19-9-7-13-37(41)33-47(43)49)51-31-27-35-26-30-46-52(32-28-36-25-29-45(51)53(35)54(36)46)56(40-17-5-2-6-18-40)50-24-12-22-44-42-20-10-8-14-38(42)34-48(44)50/h1-32H,33-34H2
InChIKeyOVSQCOOMEKCTAI-UHFFFAOYSA-N
MW712.90 g/mol
LogP14.67
Rot. Bonds6

About 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 166866292) has the molecular formula C54H36N2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID166866292
Molecular FormulaC54H36N2
Molecular Weight712.90 g/mol
Exact Mass712.29
IUPAC Name1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESc1ccc(N(c2cccc3c2Cc2ccccc2-3)c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5Cc5ccccc5-6)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H36N2/c1-3-15-39(16-4-1)55(49-23-11-21-43-41-19-9-7-13-37(41)33-47(43)49)51-31-27-35-26-30-46-52(32-28-36-25-29-45(51)53(35)54(36)46)56(40-17-5-2-6-18-40)50-24-12-22-44-42-20-10-8-14-38(42)34-48(44)50/h1-32H,33-34H2
InChIKeyOVSQCOOMEKCTAI-UHFFFAOYSA-N
XLogP14.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 166866292) is 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is c1ccc(N(c2cccc3c2Cc2ccccc2-3)c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5Cc5ccccc5-6)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is OVSQCOOMEKCTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2/c1-3-15-39(16-4-1)55(49-23-11-21-43-41-19-9-7-13-37(41)33-47(43)49)51-31-27-35-26-30-46-52(32-28-36-25-29-45(51)53(35)54(36)46)56(40-17-5-2-6-18-40)50-24-12-22-44-42-20-10-8-14-38(42)34-48(44)50/h1-32H,33-34H2.
What are the key properties of 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 712.90 g/mol, XLogP of 14.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 166866292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).