1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine

C112H134F8N4 — CID 176876423

IUPAC1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine
SMILESCC(C)c1cccc(C(C)C)c1N(c1c(C(C)C)c(F)cc(F)c1C(C)C)c1cc(N(c2c(C(C)C)cccc2C(C)C)c2c(C(C)C)c(F)cc(F)c2C(C)C)c2ccc3c(N(c4c(C(C)C)cccc4C(C)C)c4c(C(C)C)c(F)cc(F)c4C(C)C)cc(N(c4c(C(C)C)cccc4C(C)C)c4c(C(C)C)c(F)cc(F)c4C(C)C)c4ccc1c2c43
InChIInChI=1S/C112H134F8N4/c1-55(2)71-37-33-38-72(56(3)4)105(71)121(109-95(63(17)18)83(113)49-84(114)96(109)64(19)20)91-53-92(122(106-73(57(5)6)39-34-40-74(106)58(7)8)110-97(65(21)22)85(115)50-86(116)98(110)66(23)24)80-47-48-82-94(124(108-77(61(13)14)43-36-44-78(108)62(15)16)112-101(69(29)30)89(119)52-90(120)102(112)70(31)32)54-93(81-46-45-79(91)103(80)104(81)82)123(107-75(59(9)10)41-35-42-76(107)60(11)12)111-99(67(25)26)87(117)51-88(118)100(111)68(27)28/h33-70H,1-32H3
InChIKeyWIVQIFDCTBARRI-UHFFFAOYSA-N
MW1688.32 g/mol
LogP37.55
Rot. Bonds28

About 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine (PubChem CID 176876423) has the molecular formula C112H134F8N4 and a molecular weight of 1688.32 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine
PubChem CID176876423
Molecular FormulaC112H134F8N4
Molecular Weight1688.32 g/mol
Exact Mass1687.05
IUPAC Name1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine
SMILESCC(C)c1cccc(C(C)C)c1N(c1c(C(C)C)c(F)cc(F)c1C(C)C)c1cc(N(c2c(C(C)C)cccc2C(C)C)c2c(C(C)C)c(F)cc(F)c2C(C)C)c2ccc3c(N(c4c(C(C)C)cccc4C(C)C)c4c(C(C)C)c(F)cc(F)c4C(C)C)cc(N(c4c(C(C)C)cccc4C(C)C)c4c(C(C)C)c(F)cc(F)c4C(C)C)c4ccc1c2c43
InChIInChI=1S/C112H134F8N4/c1-55(2)71-37-33-38-72(56(3)4)105(71)121(109-95(63(17)18)83(113)49-84(114)96(109)64(19)20)91-53-92(122(106-73(57(5)6)39-34-40-74(106)58(7)8)110-97(65(21)22)85(115)50-86(116)98(110)66(23)24)80-47-48-82-94(124(108-77(61(13)14)43-36-44-78(108)62(15)16)112-101(69(29)30)89(119)52-90(120)102(112)70(31)32)54-93(81-46-45-79(91)103(80)104(81)82)123(107-75(59(9)10)41-35-42-76(107)60(11)12)111-99(67(25)26)87(117)51-88(118)100(111)68(27)28/h33-70H,1-32H3
InChIKeyWIVQIFDCTBARRI-UHFFFAOYSA-N
XLogP37.55
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001688.32
LogP ≤ 537.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine with MolForge

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Related Compounds

1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2-propan-2-ylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2-propan-2-ylphenyl)pyrene-1,3,6,8-tetramine
CID 176881337
1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062703
1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876977
1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)
CID 158080182
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876629
3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine
CID 176881263
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 158875672
2,6-di(propan-2-yl)-N,N-bis(trimethylstannyl)aniline
CID 177439563
1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
CID 129063005
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,1-N,6-N,6-N-tetrakis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 138572558
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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine (CID 176876423) is 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine is CC(C)c1cccc(C(C)C)c1N(c1c(C(C)C)c(F)cc(F)c1C(C)C)c1cc(N(c2c(C(C)C)cccc2C(C)C)c2c(C(C)C)c(F)cc(F)c2C(C)C)c2ccc3c(N(c4c(C(C)C)cccc4C(C)C)c4c(C(C)C)c(F)cc(F)c4C(C)C)cc(N(c4c(C(C)C)cccc4C(C)C)c4c(C(C)C)c(F)cc(F)c4C(C)C)c4ccc1c2c43.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine?
The InChIKey is WIVQIFDCTBARRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H134F8N4/c1-55(2)71-37-33-38-72(56(3)4)105(71)121(109-95(63(17)18)83(113)49-84(114)96(109)64(19)20)91-53-92(122(106-73(57(5)6)39-34-40-74(106)58(7)8)110-97(65(21)22)85(115)50-86(116)98(110)66(23)24)80-47-48-82-94(124(108-77(61(13)14)43-36-44-78(108)62(15)16)112-101(69(29)30)89(119)52-90(120)102(112)70(31)32)54-93(81-46-45-79(91)103(80)104(81)82)123(107-75(59(9)10)41-35-42-76(107)60(11)12)111-99(67(25)26)87(117)51-88(118)100(111)68(27)28/h33-70H,1-32H3.
What are the key properties of 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine?
1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine has a molecular weight of 1688.32 g/mol, XLogP of 37.55, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetrakis[3,5-difluoro-2,6-di(propan-2-yl)phenyl]-1-N,3-N,6-N,8-N-tetrakis[2,6-di(propan-2-yl)phenyl]pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).