1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine

C124H122F12N4O4 — CID 176876762

IUPAC1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine
SMILESCCCCCCCCc1ccc(-c2cc(OC)ccc2N(c2cc(F)c(F)c(F)c2)c2cc(N(c3cc(F)c(F)c(F)c3)c3ccc(OC)cc3-c3ccc(CCCCCCCC)cc3)c3ccc4c(N(c5cc(F)c(F)c(F)c5)c5ccc(OC)cc5-c5ccc(CCCCCCCC)cc5)cc(N(c5cc(F)c(F)c(F)c5)c5ccc(OC)cc5-c5ccc(CCCCCCCC)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C124H122F12N4O4/c1-9-13-17-21-25-29-33-79-37-45-83(46-38-79)99-73-91(141-5)53-61-111(99)137(87-65-103(125)121(133)104(126)66-87)115-77-116(138(88-67-105(127)122(134)106(128)68-88)112-62-54-92(142-6)74-100(112)84-47-39-80(40-48-84)34-30-26-22-18-14-10-2)96-59-60-98-118(140(90-71-109(131)124(136)110(132)72-90)114-64-56-94(144-8)76-102(114)86-51-43-82(44-52-86)36-32-28-24-20-16-12-4)78-117(97-58-57-95(115)119(96)120(97)98)139(89-69-107(129)123(135)108(130)70-89)113-63-55-93(143-7)75-101(113)85-49-41-81(42-50-85)35-31-27-23-19-15-11-3/h37-78H,9-36H2,1-8H3
InChIKeyIQWIBKCSXINSTE-UHFFFAOYSA-N
MW1960.34 g/mol
LogP38.45
Rot. Bonds48

About 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176876762) has the molecular formula C124H122F12N4O4 and a molecular weight of 1960.34 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine
PubChem CID176876762
Molecular FormulaC124H122F12N4O4
Molecular Weight1960.34 g/mol
Exact Mass1958.93
IUPAC Name1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine
SMILESCCCCCCCCc1ccc(-c2cc(OC)ccc2N(c2cc(F)c(F)c(F)c2)c2cc(N(c3cc(F)c(F)c(F)c3)c3ccc(OC)cc3-c3ccc(CCCCCCCC)cc3)c3ccc4c(N(c5cc(F)c(F)c(F)c5)c5ccc(OC)cc5-c5ccc(CCCCCCCC)cc5)cc(N(c5cc(F)c(F)c(F)c5)c5ccc(OC)cc5-c5ccc(CCCCCCCC)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C124H122F12N4O4/c1-9-13-17-21-25-29-33-79-37-45-83(46-38-79)99-73-91(141-5)53-61-111(99)137(87-65-103(125)121(133)104(126)66-87)115-77-116(138(88-67-105(127)122(134)106(128)68-88)112-62-54-92(142-6)74-100(112)84-47-39-80(40-48-84)34-30-26-22-18-14-10-2)96-59-60-98-118(140(90-71-109(131)124(136)110(132)72-90)114-64-56-94(144-8)76-102(114)86-51-43-82(44-52-86)36-32-28-24-20-16-12-4)78-117(97-58-57-95(115)119(96)120(97)98)139(89-69-107(129)123(135)108(130)70-89)113-63-55-93(143-7)75-101(113)85-49-41-81(42-50-85)35-31-27-23-19-15-11-3/h37-78H,9-36H2,1-8H3
InChIKeyIQWIBKCSXINSTE-UHFFFAOYSA-N
XLogP38.45
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001960.34
LogP ≤ 538.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
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1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
CID 89065008
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
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CID 138570571
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine
CID 166928658
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
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2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine (CID 176876762) is 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine is CCCCCCCCc1ccc(-c2cc(OC)ccc2N(c2cc(F)c(F)c(F)c2)c2cc(N(c3cc(F)c(F)c(F)c3)c3ccc(OC)cc3-c3ccc(CCCCCCCC)cc3)c3ccc4c(N(c5cc(F)c(F)c(F)c5)c5ccc(OC)cc5-c5ccc(CCCCCCCC)cc5)cc(N(c5cc(F)c(F)c(F)c5)c5ccc(OC)cc5-c5ccc(CCCCCCCC)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine?
The InChIKey is IQWIBKCSXINSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H122F12N4O4/c1-9-13-17-21-25-29-33-79-37-45-83(46-38-79)99-73-91(141-5)53-61-111(99)137(87-65-103(125)121(133)104(126)66-87)115-77-116(138(88-67-105(127)122(134)106(128)68-88)112-62-54-92(142-6)74-100(112)84-47-39-80(40-48-84)34-30-26-22-18-14-10-2)96-59-60-98-118(140(90-71-109(131)124(136)110(132)72-90)114-64-56-94(144-8)76-102(114)86-51-43-82(44-52-86)36-32-28-24-20-16-12-4)78-117(97-58-57-95(115)119(96)120(97)98)139(89-69-107(129)123(135)108(130)70-89)113-63-55-93(143-7)75-101(113)85-49-41-81(42-50-85)35-31-27-23-19-15-11-3/h37-78H,9-36H2,1-8H3.
What are the key properties of 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine?
1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1960.34 g/mol, XLogP of 38.45, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetrakis[4-methoxy-2-(4-octylphenyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(3,4,5-trifluorophenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).