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

C120H158N4 — CID 176881337

IUPAC1-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
SMILESCC(C)c1ccccc1N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1C(C)C)c1cc(N(c2ccccc2C(C)C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2C(C)C)c2ccc3c(N(c4ccccc4C(C)C)c4cc(C(C)(C)C)cc(C(C)(C)C)c4C(C)C)cc(N(c4ccccc4C(C)C)c4cc(C(C)(C)C)cc(C(C)(C)C)c4C(C)C)c4ccc1c2c43
InChIInChI=1S/C120H158N4/c1-71(2)83-49-41-45-53-95(83)121(103-65-79(113(17,18)19)61-91(117(29,30)31)107(103)75(9)10)99-69-100(122(96-54-46-42-50-84(96)72(3)4)104-66-80(114(20,21)22)62-92(118(32,33)34)108(104)76(11)12)88-59-60-90-102(124(98-56-48-44-52-86(98)74(7)8)106-68-82(116(26,27)28)64-94(120(38,39)40)110(106)78(15)16)70-101(89-58-57-87(99)111(88)112(89)90)123(97-55-47-43-51-85(97)73(5)6)105-67-81(115(23,24)25)63-93(119(35,36)37)109(105)77(13)14/h41-78H,1-40H3
InChIKeyVFZWLPQCVVCYGM-UHFFFAOYSA-N
MW1656.61 g/mol
LogP37.83
Rot. Bonds20

About 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

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 (PubChem CID 176881337) has the molecular formula C120H158N4 and a molecular weight of 1656.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID176881337
Molecular FormulaC120H158N4
Molecular Weight1656.61 g/mol
Exact Mass1655.25
IUPAC Name1-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
SMILESCC(C)c1ccccc1N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1C(C)C)c1cc(N(c2ccccc2C(C)C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2C(C)C)c2ccc3c(N(c4ccccc4C(C)C)c4cc(C(C)(C)C)cc(C(C)(C)C)c4C(C)C)cc(N(c4ccccc4C(C)C)c4cc(C(C)(C)C)cc(C(C)(C)C)c4C(C)C)c4ccc1c2c43
InChIInChI=1S/C120H158N4/c1-71(2)83-49-41-45-53-95(83)121(103-65-79(113(17,18)19)61-91(117(29,30)31)107(103)75(9)10)99-69-100(122(96-54-46-42-50-84(96)72(3)4)104-66-80(114(20,21)22)62-92(118(32,33)34)108(104)76(11)12)88-59-60-90-102(124(98-56-48-44-52-86(98)74(7)8)106-68-82(116(26,27)28)64-94(120(38,39)40)110(106)78(15)16)70-101(89-58-57-87(99)111(88)112(89)90)123(97-55-47-43-51-85(97)73(5)6)105-67-81(115(23,24)25)63-93(119(35,36)37)109(105)77(13)14/h41-78H,1-40H3
InChIKeyVFZWLPQCVVCYGM-UHFFFAOYSA-N
XLogP37.83
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001656.61
LogP ≤ 537.83
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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Related Compounds

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,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062741
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
CID 163469491
CID 163469491
1-tert-butyl-2,3-di(propan-2-yl)benzene
CID 58827360
7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine
CID 129062905
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
CID 164817666
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59357765
1-N,6-N-bis(6-tert-butyl-8-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(6-tert-butyl-8-methyldibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 158424136
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062785
1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccccc1N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1C(C)C)c1cc(N(c2ccccc2C(C)C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2C(C)C)c2ccc3c(N(c4ccccc4C(C)C)c4cc(C(C)(C)C)cc(C(C)(C)C)c4C(C)C)cc(N(c4ccccc4C(C)C)c4cc(C(C)(C)C)cc(C(C)(C)C)c4C(C)C)c4ccc1c2c43.
What is the InChIKey of 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?
The InChIKey is VFZWLPQCVVCYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H158N4/c1-71(2)83-49-41-45-53-95(83)121(103-65-79(113(17,18)19)61-91(117(29,30)31)107(103)75(9)10)99-69-100(122(96-54-46-42-50-84(96)72(3)4)104-66-80(114(20,21)22)62-92(118(32,33)34)108(104)76(11)12)88-59-60-90-102(124(98-56-48-44-52-86(98)74(7)8)106-68-82(116(26,27)28)64-94(120(38,39)40)110(106)78(15)16)70-101(89-58-57-87(99)111(88)112(89)90)123(97-55-47-43-51-85(97)73(5)6)105-67-81(115(23,24)25)63-93(119(35,36)37)109(105)77(13)14/h41-78H,1-40H3.
What are the key properties of 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?
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 has a molecular weight of 1656.61 g/mol, XLogP of 37.83, 20 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-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 is sourced from PubChem (CID 176881337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).