[6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium

C77H67N2O2+ — CID 140837716

IUPAC[6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium
SMILESCc1ccccc1-c1cccc2c1oc1c(N(c3c(C)cccc3C)c3cc(C(C)C)c4ccc5c([N+](C)(c6c(C)cccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)cc(C(C)C)c6ccc3c4c65)cccc12
InChIInChI=1S/C77H67N2O2/c1-44(2)64-42-67(78(72-48(7)24-16-25-49(72)8)66-36-20-34-60-58-32-18-30-56(74(58)80-76(60)66)52-28-14-12-22-46(52)5)62-40-38-55-65(45(3)4)43-69(63-41-39-54(64)70(62)71(55)63)79(11,73-50(9)26-17-27-51(73)10)68-37-21-35-61-59-33-19-31-57(75(59)81-77(61)68)53-29-15-13-23-47(53)6/h12-45H,1-11H3/q+1
InChIKeyBFGLKQAWPXHSQL-UHFFFAOYSA-N
MW1052.39 g/mol
LogP22.88
Rot. Bonds10

About [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium

[6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium (PubChem CID 140837716) has the molecular formula C77H67N2O2+ and a molecular weight of 1052.39 g/mol. Its IUPAC name is [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium.

Molecular Properties

Compound Name[6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium
PubChem CID140837716
Molecular FormulaC77H67N2O2+
Molecular Weight1052.39 g/mol
Exact Mass1051.52
IUPAC Name[6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium
SMILESCc1ccccc1-c1cccc2c1oc1c(N(c3c(C)cccc3C)c3cc(C(C)C)c4ccc5c([N+](C)(c6c(C)cccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)cc(C(C)C)c6ccc3c4c65)cccc12
InChIInChI=1S/C77H67N2O2/c1-44(2)64-42-67(78(72-48(7)24-16-25-49(72)8)66-36-20-34-60-58-32-18-30-56(74(58)80-76(60)66)52-28-14-12-22-46(52)5)62-40-38-55-65(45(3)4)43-69(63-41-39-54(64)70(62)71(55)63)79(11,73-50(9)26-17-27-51(73)10)68-37-21-35-61-59-33-19-31-57(75(59)81-77(61)68)53-29-15-13-23-47(53)6/h12-45H,1-11H3/q+1
InChIKeyBFGLKQAWPXHSQL-UHFFFAOYSA-N
XLogP22.88
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.39
LogP ≤ 522.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 144583526
2-(N-[6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-2,6-dimethylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
CID 129150311
2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 129150255
1-N,6-N-bis(2,4-dimethylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(2,5-dimethylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(2,6-dimethylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(3,4-dimethylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;methane
CID 157408489
1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine
CID 122578902
CID 163469491
CID 163469491
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,6-N-bis(4-dibenzofuran-4-yl-3-methylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 158203849
2-(N-[3,8-dicyclopentyl-6-(2,6-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,6-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133488
1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 149200225
2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133500
2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133479

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium?
The IUPAC name of [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium (CID 140837716) is [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium.
What is the SMILES notation for [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium?
The canonical SMILES for [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium is Cc1ccccc1-c1cccc2c1oc1c(N(c3c(C)cccc3C)c3cc(C(C)C)c4ccc5c([N+](C)(c6c(C)cccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)cc(C(C)C)c6ccc3c4c65)cccc12.
What is the InChIKey of [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium?
The InChIKey is BFGLKQAWPXHSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H67N2O2/c1-44(2)64-42-67(78(72-48(7)24-16-25-49(72)8)66-36-20-34-60-58-32-18-30-56(74(58)80-76(60)66)52-28-14-12-22-46(52)5)62-40-38-55-65(45(3)4)43-69(63-41-39-54(64)70(62)71(55)63)79(11,73-50(9)26-17-27-51(73)10)68-37-21-35-61-59-33-19-31-57(75(59)81-77(61)68)53-29-15-13-23-47(53)6/h12-45H,1-11H3/q+1.
What are the key properties of [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium?
[6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium has a molecular weight of 1052.39 g/mol, XLogP of 22.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-(2,6-dimethylphenyl)-methyl-[6-(2-methylphenyl)dibenzofuran-4-yl]azanium is sourced from PubChem (CID 140837716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).