2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol

C84H78N2O2 — CID 129133461

IUPAC2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
SMILESCCc1ccccc1-c1cccc(-c2cccc(N(c3cc(C)cc(C)c3)c3cc(C4CCCCC4)c4ccc5c(N(c6cc(C)cc(C)c6)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C6CCCCC6)c6ccc3c4c65)c2O)c1
InChIInChI=1S/C84H78N2O2/c1-7-56-23-15-17-31-64(56)60-29-19-30-61(49-60)66-33-21-37-76(82(66)87)85(62-45-52(3)43-53(4)46-62)78-50-74(58-25-11-9-12-26-58)67-40-42-73-79(51-75(59-27-13-10-14-28-59)68-39-41-72(78)80(67)81(68)73)86(63-47-54(5)44-55(6)48-63)77-38-22-36-71-70-35-20-34-69(83(70)88-84(71)77)65-32-18-16-24-57(65)8-2/h15-24,29-51,58-59,87H,7-14,25-28H2,1-6H3
InChIKeyZNKIULZIOKSKOQ-UHFFFAOYSA-N
MW1147.56 g/mol
LogP24.58
Rot. Bonds13

About 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol

2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol (PubChem CID 129133461) has the molecular formula C84H78N2O2 and a molecular weight of 1147.56 g/mol. Its IUPAC name is 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol.

Molecular Properties

Compound Name2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
PubChem CID129133461
Molecular FormulaC84H78N2O2
Molecular Weight1147.56 g/mol
Exact Mass1146.61
IUPAC Name2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
SMILESCCc1ccccc1-c1cccc(-c2cccc(N(c3cc(C)cc(C)c3)c3cc(C4CCCCC4)c4ccc5c(N(c6cc(C)cc(C)c6)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C6CCCCC6)c6ccc3c4c65)c2O)c1
InChIInChI=1S/C84H78N2O2/c1-7-56-23-15-17-31-64(56)60-29-19-30-61(49-60)66-33-21-37-76(82(66)87)85(62-45-52(3)43-53(4)46-62)78-50-74(58-25-11-9-12-26-58)67-40-42-73-79(51-75(59-27-13-10-14-28-59)68-39-41-72(78)80(67)81(68)73)86(63-47-54(5)44-55(6)48-63)77-38-22-36-71-70-35-20-34-69(83(70)88-84(71)77)65-32-18-16-24-57(65)8-2/h15-24,29-51,58-59,87H,7-14,25-28H2,1-6H3
InChIKeyZNKIULZIOKSKOQ-UHFFFAOYSA-N
XLogP24.58
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.56
LogP ≤ 524.58
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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Frequently Asked Questions

What is the IUPAC name of 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?
The IUPAC name of 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol (CID 129133461) is 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol.
What is the SMILES notation for 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?
The canonical SMILES for 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol is CCc1ccccc1-c1cccc(-c2cccc(N(c3cc(C)cc(C)c3)c3cc(C4CCCCC4)c4ccc5c(N(c6cc(C)cc(C)c6)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C6CCCCC6)c6ccc3c4c65)c2O)c1.
What is the InChIKey of 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?
The InChIKey is ZNKIULZIOKSKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78N2O2/c1-7-56-23-15-17-31-64(56)60-29-19-30-61(49-60)66-33-21-37-76(82(66)87)85(62-45-52(3)43-53(4)46-62)78-50-74(58-25-11-9-12-26-58)67-40-42-73-79(51-75(59-27-13-10-14-28-59)68-39-41-72(78)80(67)81(68)73)86(63-47-54(5)44-55(6)48-63)77-38-22-36-71-70-35-20-34-69(83(70)88-84(71)77)65-32-18-16-24-57(65)8-2/h15-24,29-51,58-59,87H,7-14,25-28H2,1-6H3.
What are the key properties of 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?
2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol has a molecular weight of 1147.56 g/mol, XLogP of 24.58, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3,8-dicyclohexyl-6-(N-[6-(2-ethylphenyl)dibenzofuran-4-yl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol is sourced from PubChem (CID 129133461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).