1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine

C53H45N3 — CID 168814093

IUPAC1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
SMILESCC(C)C1=CC(N(c2ccccn2)c2cccc3ccccc23)C2=CCc3c(C(C)C)cc(N(c4ccccc4)c4ccc5ccccc5c4)c4ccc1c2c34
InChIInChI=1S/C53H45N3/c1-34(2)46-32-49(55(39-19-6-5-7-20-39)40-25-24-36-15-8-9-17-38(36)31-40)44-28-26-43-47(35(3)4)33-50(45-29-27-42(46)52(44)53(43)45)56(51-23-12-13-30-54-51)48-22-14-18-37-16-10-11-21-41(37)48/h5-26,28-35,50H,27H2,1-4H3
InChIKeyHCTTWXUGKDXXKI-UHFFFAOYSA-N
MW723.96 g/mol
LogP14.33
Rot. Bonds8

About 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine

1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine (PubChem CID 168814093) has the molecular formula C53H45N3 and a molecular weight of 723.96 g/mol. Its IUPAC name is 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
PubChem CID168814093
Molecular FormulaC53H45N3
Molecular Weight723.96 g/mol
Exact Mass723.36
IUPAC Name1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
SMILESCC(C)C1=CC(N(c2ccccn2)c2cccc3ccccc23)C2=CCc3c(C(C)C)cc(N(c4ccccc4)c4ccc5ccccc5c4)c4ccc1c2c34
InChIInChI=1S/C53H45N3/c1-34(2)46-32-49(55(39-19-6-5-7-20-39)40-25-24-36-15-8-9-17-38(36)31-40)44-28-26-43-47(35(3)4)33-50(45-29-27-42(46)52(44)53(43)45)56(51-23-12-13-30-54-51)48-22-14-18-37-16-10-11-21-41(37)48/h5-26,28-35,50H,27H2,1-4H3
InChIKeyHCTTWXUGKDXXKI-UHFFFAOYSA-N
XLogP14.33
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine (CID 168814093) is 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine is CC(C)C1=CC(N(c2ccccn2)c2cccc3ccccc23)C2=CCc3c(C(C)C)cc(N(c4ccccc4)c4ccc5ccccc5c4)c4ccc1c2c34.
What is the InChIKey of 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The InChIKey is HCTTWXUGKDXXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N3/c1-34(2)46-32-49(55(39-19-6-5-7-20-39)40-25-24-36-15-8-9-17-38(36)31-40)44-28-26-43-47(35(3)4)33-50(45-29-27-42(46)52(44)53(43)45)56(51-23-12-13-30-54-51)48-22-14-18-37-16-10-11-21-41(37)48/h5-26,28-35,50H,27H2,1-4H3.
What are the key properties of 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine has a molecular weight of 723.96 g/mol, XLogP of 14.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine is sourced from PubChem (CID 168814093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).