7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium

C95H125N2O4+ — CID 155124274

IUPAC7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium
SMILESCOc1c(C(C)(C)C)cc([C@@H](C)c2cc(C)cc([C@H](C)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c2-n2c[n+](-c3c([C@H](C)c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cc(C)cc3[C@H](C)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c3c2-c2cccc4cccc-3c24)cc1C(C)(C)C
InChIInChI=1S/C95H125N2O4/c1-54-41-67(56(3)61-45-71(88(7,8)9)84(98-31)72(46-61)89(10,11)12)80(68(42-54)57(4)62-47-73(90(13,14)15)85(99-32)74(48-62)91(16,17)18)96-53-97(83-66-40-36-38-60-37-35-39-65(79(60)66)82(83)96)81-69(58(5)63-49-75(92(19,20)21)86(100-33)76(50-63)93(22,23)24)43-55(2)44-70(81)59(6)64-51-77(94(25,26)27)87(101-34)78(52-64)95(28,29)30/h35-53,56-59H,1-34H3/q+1/t56-,57-,58-,59-/m1/s1
InChIKeyAPWAANSNTSIMDB-YFLGXBJJSA-N
MW1359.05 g/mol
LogP25.19
Rot. Bonds14

About 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium

7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium (PubChem CID 155124274) has the molecular formula C95H125N2O4+ and a molecular weight of 1359.05 g/mol. Its IUPAC name is 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium.

Molecular Properties

Compound Name7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium
PubChem CID155124274
Molecular FormulaC95H125N2O4+
Molecular Weight1359.05 g/mol
Exact Mass1357.96
IUPAC Name7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium
SMILESCOc1c(C(C)(C)C)cc([C@@H](C)c2cc(C)cc([C@H](C)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c2-n2c[n+](-c3c([C@H](C)c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cc(C)cc3[C@H](C)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c3c2-c2cccc4cccc-3c24)cc1C(C)(C)C
InChIInChI=1S/C95H125N2O4/c1-54-41-67(56(3)61-45-71(88(7,8)9)84(98-31)72(46-61)89(10,11)12)80(68(42-54)57(4)62-47-73(90(13,14)15)85(99-32)74(48-62)91(16,17)18)96-53-97(83-66-40-36-38-60-37-35-39-65(79(60)66)82(83)96)81-69(58(5)63-49-75(92(19,20)21)86(100-33)76(50-63)93(22,23)24)43-55(2)44-70(81)59(6)64-51-77(94(25,26)27)87(101-34)78(52-64)95(28,29)30/h35-53,56-59H,1-34H3/q+1/t56-,57-,58-,59-/m1/s1
InChIKeyAPWAANSNTSIMDB-YFLGXBJJSA-N
XLogP25.19
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.05
LogP ≤ 525.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium?
The IUPAC name of 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium (CID 155124274) is 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium.
What is the SMILES notation for 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium?
The canonical SMILES for 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium is COc1c(C(C)(C)C)cc([C@@H](C)c2cc(C)cc([C@H](C)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c2-n2c[n+](-c3c([C@H](C)c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cc(C)cc3[C@H](C)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c3c2-c2cccc4cccc-3c24)cc1C(C)(C)C.
What is the InChIKey of 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium?
The InChIKey is APWAANSNTSIMDB-YFLGXBJJSA-N. The full InChI is InChI=1S/C95H125N2O4/c1-54-41-67(56(3)61-45-71(88(7,8)9)84(98-31)72(46-61)89(10,11)12)80(68(42-54)57(4)62-47-73(90(13,14)15)85(99-32)74(48-62)91(16,17)18)96-53-97(83-66-40-36-38-60-37-35-39-65(79(60)66)82(83)96)81-69(58(5)63-49-75(92(19,20)21)86(100-33)76(50-63)93(22,23)24)43-55(2)44-70(81)59(6)64-51-77(94(25,26)27)87(101-34)78(52-64)95(28,29)30/h35-53,56-59H,1-34H3/q+1/t56-,57-,58-,59-/m1/s1.
What are the key properties of 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium?
7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium has a molecular weight of 1359.05 g/mol, XLogP of 25.19, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis[2,6-bis[(1R)-1-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-4-methylphenyl]acenaphthyleno[1,2-d]imidazol-9-ium is sourced from PubChem (CID 155124274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).