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

C78H70N2O2 — CID 129150311

IUPAC2-(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
SMILESCCc1ccccc1-c1cccc(-c2cccc(N(c3c(C)cccc3C)c3cc(C(C)C)c4ccc5c(N(c6c(C)cccc6C)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C(C)C)c6ccc3c4c65)c2O)c1
InChIInChI=1S/C78H70N2O2/c1-11-52-27-13-15-31-56(52)54-29-19-30-55(43-54)58-33-21-37-68(76(58)81)79(74-48(7)23-17-24-49(74)8)70-44-66(46(3)4)59-40-42-65-71(45-67(47(5)6)60-39-41-64(70)72(59)73(60)65)80(75-50(9)25-18-26-51(75)10)69-38-22-36-63-62-35-20-34-61(77(62)82-78(63)69)57-32-16-14-28-53(57)12-2/h13-47,81H,11-12H2,1-10H3
InChIKeyUWLSHMRPVBEMIY-UHFFFAOYSA-N
MW1067.43 g/mol
LogP22.73
Rot. Bonds13

About 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

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 (PubChem CID 129150311) has the molecular formula C78H70N2O2 and a molecular weight of 1067.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID129150311
Molecular FormulaC78H70N2O2
Molecular Weight1067.43 g/mol
Exact Mass1066.54
IUPAC Name2-(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
SMILESCCc1ccccc1-c1cccc(-c2cccc(N(c3c(C)cccc3C)c3cc(C(C)C)c4ccc5c(N(c6c(C)cccc6C)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C(C)C)c6ccc3c4c65)c2O)c1
InChIInChI=1S/C78H70N2O2/c1-11-52-27-13-15-31-56(52)54-29-19-30-55(43-54)58-33-21-37-68(76(58)81)79(74-48(7)23-17-24-49(74)8)70-44-66(46(3)4)59-40-42-65-71(45-67(47(5)6)60-39-41-64(70)72(59)73(60)65)80(75-50(9)25-18-26-51(75)10)69-38-22-36-63-62-35-20-34-61(77(62)82-78(63)69)57-32-16-14-28-53(57)12-2/h13-47,81H,11-12H2,1-10H3
InChIKeyUWLSHMRPVBEMIY-UHFFFAOYSA-N
XLogP22.73
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.43
LogP ≤ 522.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133505
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
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-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 144919088
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
2-(N-[3,8-di(propan-2-yl)-6-(3-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-3-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133503
2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
CID 129133478
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
[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
2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133517
2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 129133511

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccccc1-c1cccc(-c2cccc(N(c3c(C)cccc3C)c3cc(C(C)C)c4ccc5c(N(c6c(C)cccc6C)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C(C)C)c6ccc3c4c65)c2O)c1.
What is the InChIKey of 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?
The InChIKey is UWLSHMRPVBEMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H70N2O2/c1-11-52-27-13-15-31-56(52)54-29-19-30-55(43-54)58-33-21-37-68(76(58)81)79(74-48(7)23-17-24-49(74)8)70-44-66(46(3)4)59-40-42-65-71(45-67(47(5)6)60-39-41-64(70)72(59)73(60)65)80(75-50(9)25-18-26-51(75)10)69-38-22-36-63-62-35-20-34-61(77(62)82-78(63)69)57-32-16-14-28-53(57)12-2/h13-47,81H,11-12H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1067.43 g/mol, XLogP of 22.73, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129150311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).