1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine

C59H42N2 — CID 176881153

IUPAC1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c2ccc3ccc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccc1c2c34
InChIInChI=1S/C59H42N2/c1-38(2)55-37-57(61(50-27-21-41-13-5-9-17-46(41)35-50)51-28-22-42-14-6-10-18-47(42)36-51)54-29-23-43-24-32-56(53-31-30-52(55)59(54)58(43)53)60(48-25-19-39-11-3-7-15-44(39)33-48)49-26-20-40-12-4-8-16-45(40)34-49/h3-38H,1-2H3
InChIKeyMMGSICXPKHONMC-UHFFFAOYSA-N
MW779.00 g/mol
LogP17.26
Rot. Bonds7

About 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine (PubChem CID 176881153) has the molecular formula C59H42N2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
PubChem CID176881153
Molecular FormulaC59H42N2
Molecular Weight779.00 g/mol
Exact Mass778.33
IUPAC Name1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c2ccc3ccc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccc1c2c34
InChIInChI=1S/C59H42N2/c1-38(2)55-37-57(61(50-27-21-41-13-5-9-17-46(41)35-50)51-28-22-42-14-6-10-18-47(42)36-51)54-29-23-43-24-32-56(53-31-30-52(55)59(54)58(43)53)60(48-25-19-39-11-3-7-15-44(39)33-48)49-26-20-40-12-4-8-16-45(40)34-49/h3-38H,1-2H3
InChIKeyMMGSICXPKHONMC-UHFFFAOYSA-N
XLogP17.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 517.26
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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Related Compounds

1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 143848120
N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine
CID 176881364
1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 176881708
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146180884
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 155793498
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine?
The IUPAC name of 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine (CID 176881153) is 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine is CC(C)c1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c2ccc3ccc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccc1c2c34.
What is the InChIKey of 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine?
The InChIKey is MMGSICXPKHONMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2/c1-38(2)55-37-57(61(50-27-21-41-13-5-9-17-46(41)35-50)51-28-22-42-14-6-10-18-47(42)36-51)54-29-23-43-24-32-56(53-31-30-52(55)59(54)58(43)53)60(48-25-19-39-11-3-7-15-44(39)33-48)49-26-20-40-12-4-8-16-45(40)34-49/h3-38H,1-2H3.
What are the key properties of 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine?
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine has a molecular weight of 779.00 g/mol, XLogP of 17.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 176881153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).