3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine

C48H26F2N10 — CID 176881287

IUPAC3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine
SMILESFc1cc(N(c2cnc3ncccc3c2)c2cnc3ncccc3c2)c2ccc3c(F)cc(N(c4cnc5ncccc5c4)c4cnc5ncccc5c4)c4ccc1c2c34
InChIInChI=1S/C48H26F2N10/c49-39-21-41(59(31-17-27-5-1-13-51-45(27)55-23-31)32-18-28-6-2-14-52-46(28)56-24-32)37-11-9-36-40(50)22-42(38-12-10-35(39)43(37)44(36)38)60(33-19-29-7-3-15-53-47(29)57-25-33)34-20-30-8-4-16-54-48(30)58-26-34/h1-26H
InChIKeyYVDBRZPXSRMRQH-UHFFFAOYSA-N
MW780.80 g/mol
LogP11.57
Rot. Bonds6

About 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine

3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine (PubChem CID 176881287) has the molecular formula C48H26F2N10 and a molecular weight of 780.80 g/mol. Its IUPAC name is 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine
PubChem CID176881287
Molecular FormulaC48H26F2N10
Molecular Weight780.80 g/mol
Exact Mass780.23
IUPAC Name3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine
SMILESFc1cc(N(c2cnc3ncccc3c2)c2cnc3ncccc3c2)c2ccc3c(F)cc(N(c4cnc5ncccc5c4)c4cnc5ncccc5c4)c4ccc1c2c34
InChIInChI=1S/C48H26F2N10/c49-39-21-41(59(31-17-27-5-1-13-51-45(27)55-23-31)32-18-28-6-2-14-52-46(28)56-24-32)37-11-9-36-40(50)22-42(38-12-10-35(39)43(37)44(36)38)60(33-19-29-7-3-15-53-47(29)57-25-33)34-20-30-8-4-16-54-48(30)58-26-34/h1-26H
InChIKeyYVDBRZPXSRMRQH-UHFFFAOYSA-N
XLogP11.57
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.80
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 176881708
3-fluoro-1,8-naphthyridine
CID 20531189
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine
CID 176881531
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876752
1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876488
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876833
ethane;3-methyl-1,8-naphthyridine
CID 90816561
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876925
1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176881349
3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene
CID 27931
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
1-N,3-N,6-N,8-N-tetrakis(2,4-dimethyl-1,8-naphthyridin-3-yl)-1-N,3-N,6-N,8-N-tetrakis(2,4-dimethyl-3-pyridinyl)pyrene-1,3,6,8-tetramine
CID 176881688

Frequently Asked Questions

What is the IUPAC name of 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine?
The IUPAC name of 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine (CID 176881287) is 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine is Fc1cc(N(c2cnc3ncccc3c2)c2cnc3ncccc3c2)c2ccc3c(F)cc(N(c4cnc5ncccc5c4)c4cnc5ncccc5c4)c4ccc1c2c34.
What is the InChIKey of 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine?
The InChIKey is YVDBRZPXSRMRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26F2N10/c49-39-21-41(59(31-17-27-5-1-13-51-45(27)55-23-31)32-18-28-6-2-14-52-46(28)56-24-32)37-11-9-36-40(50)22-42(38-12-10-35(39)43(37)44(36)38)60(33-19-29-7-3-15-53-47(29)57-25-33)34-20-30-8-4-16-54-48(30)58-26-34/h1-26H.
What are the key properties of 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine?
3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine has a molecular weight of 780.80 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).