3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine

C48H34N4 — CID 58383853

IUPAC3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
SMILESCc1cc(N(c2ccccn2)c2cccc3ccccc23)c2ccc3c(C)cc(N(c4ccccn4)c4cccc5ccccc45)c4ccc1c2c34
InChIInChI=1S/C48H34N4/c1-31-29-43(51(45-21-7-9-27-49-45)41-19-11-15-33-13-3-5-17-37(33)41)39-26-24-36-32(2)30-44(40-25-23-35(31)47(39)48(36)40)52(46-22-8-10-28-50-46)42-20-12-16-34-14-4-6-18-38(34)42/h3-30H,1-2H3
InChIKeyOBHCESPUDHSKLB-UHFFFAOYSA-N
MW666.83 g/mol
LogP13.24
Rot. Bonds6

About 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine

3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine (PubChem CID 58383853) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
PubChem CID58383853
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
SMILESCc1cc(N(c2ccccn2)c2cccc3ccccc23)c2ccc3c(C)cc(N(c4ccccn4)c4cccc5ccccc45)c4ccc1c2c34
InChIInChI=1S/C48H34N4/c1-31-29-43(51(45-21-7-9-27-49-45)41-19-11-15-33-13-3-5-17-37(33)41)39-26-24-36-32(2)30-44(40-25-23-35(31)47(39)48(36)40)52(46-22-8-10-28-50-46)42-20-12-16-34-14-4-6-18-38(34)42/h3-30H,1-2H3
InChIKeyOBHCESPUDHSKLB-UHFFFAOYSA-N
XLogP13.24
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?
The IUPAC name of 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine (CID 58383853) is 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?
The canonical SMILES for 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine is Cc1cc(N(c2ccccn2)c2cccc3ccccc23)c2ccc3c(C)cc(N(c4ccccn4)c4cccc5ccccc45)c4ccc1c2c34.
What is the InChIKey of 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?
The InChIKey is OBHCESPUDHSKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-31-29-43(51(45-21-7-9-27-49-45)41-19-11-15-33-13-3-5-17-37(33)41)39-26-24-36-32(2)30-44(40-25-23-35(31)47(39)48(36)40)52(46-22-8-10-28-50-46)42-20-12-16-34-14-4-6-18-38(34)42/h3-30H,1-2H3.
What are the key properties of 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?
3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine has a molecular weight of 666.83 g/mol, XLogP of 13.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 58383853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).