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

C58H44N2 — CID 139594030

IUPAC1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC1(C)c2ccccc2-c2cccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6C(C)(C)c6ccccc6-7)ccc6ccc3c4c65)c21
InChIInChI=1S/C58H44N2/c1-57(2)47-25-13-11-21-41(47)43-23-15-27-51(55(43)57)59(39-17-7-5-8-18-39)49-35-31-37-30-34-46-50(36-32-38-29-33-45(49)53(37)54(38)46)60(40-19-9-6-10-20-40)52-28-16-24-44-42-22-12-14-26-48(42)58(3,4)56(44)52/h5-36H,1-4H3
InChIKeyZUKMNNDLRWVKDH-UHFFFAOYSA-N
MW769.00 g/mol
LogP16.14
Rot. Bonds6

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

1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 139594030) has the molecular formula C58H44N2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID139594030
Molecular FormulaC58H44N2
Molecular Weight769.00 g/mol
Exact Mass768.35
IUPAC Name1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC1(C)c2ccccc2-c2cccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6C(C)(C)c6ccccc6-7)ccc6ccc3c4c65)c21
InChIInChI=1S/C58H44N2/c1-57(2)47-25-13-11-21-41(47)43-23-15-27-51(55(43)57)59(39-17-7-5-8-18-39)49-35-31-37-30-34-46-50(36-32-38-29-33-45(49)53(37)54(38)46)60(40-19-9-6-10-20-40)52-28-16-24-44-42-22-12-14-26-48(42)58(3,4)56(44)52/h5-36H,1-4H3
InChIKeyZUKMNNDLRWVKDH-UHFFFAOYSA-N
XLogP16.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 139594030) is 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is CC1(C)c2ccccc2-c2cccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6C(C)(C)c6ccccc6-7)ccc6ccc3c4c65)c21.
What is the InChIKey of 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is ZUKMNNDLRWVKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-57(2)47-25-13-11-21-41(47)43-23-15-27-51(55(43)57)59(39-17-7-5-8-18-39)49-35-31-37-30-34-46-50(36-32-38-29-33-45(49)53(37)54(38)46)60(40-19-9-6-10-20-40)52-28-16-24-44-42-22-12-14-26-48(42)58(3,4)56(44)52/h5-36H,1-4H3.
What are the key properties of 1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 769.00 g/mol, XLogP of 16.14, 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(9,9-dimethylfluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 139594030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).