1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine

C76H50N2O2 — CID 129150201

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine
SMILESC1=C(c2ccccc2)C=C(N(c2ccc3ccc4c(N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)CC1c1ccccc1
InChIInChI=1S/C76H50N2O2/c1-5-19-49(20-6-1)55-43-56(50-21-7-2-8-22-50)46-59(45-55)77(69-31-17-29-63-61-27-13-15-33-71(61)79-75(63)69)67-41-37-53-36-40-66-68(42-38-54-35-39-65(67)73(53)74(54)66)78(70-32-18-30-64-62-28-14-16-34-72(62)80-76(64)70)60-47-57(51-23-9-3-10-24-51)44-58(48-60)52-25-11-4-12-26-52/h1-47,58H,48H2
InChIKeyKTIDOADEWOZTRM-UHFFFAOYSA-N
MW1023.25 g/mol
LogP21.48
Rot. Bonds10

About 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine (PubChem CID 129150201) has the molecular formula C76H50N2O2 and a molecular weight of 1023.25 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine
PubChem CID129150201
Molecular FormulaC76H50N2O2
Molecular Weight1023.25 g/mol
Exact Mass1022.39
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine
SMILESC1=C(c2ccccc2)C=C(N(c2ccc3ccc4c(N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)CC1c1ccccc1
InChIInChI=1S/C76H50N2O2/c1-5-19-49(20-6-1)55-43-56(50-21-7-2-8-22-50)46-59(45-55)77(69-31-17-29-63-61-27-13-15-33-71(61)79-75(63)69)67-41-37-53-36-40-66-68(42-38-54-35-39-65(67)73(53)74(54)66)78(70-32-18-30-64-62-28-14-16-34-72(62)80-76(64)70)60-47-57(51-23-9-3-10-24-51)44-58(48-60)52-25-11-4-12-26-52/h1-47,58H,48H2
InChIKeyKTIDOADEWOZTRM-UHFFFAOYSA-N
XLogP21.48
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.25
LogP ≤ 521.48
H-Bond Donors ≤ 50
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 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine (CID 129150201) is 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine is C1=C(c2ccccc2)C=C(N(c2ccc3ccc4c(N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)CC1c1ccccc1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine?
The InChIKey is KTIDOADEWOZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50N2O2/c1-5-19-49(20-6-1)55-43-56(50-21-7-2-8-22-50)46-59(45-55)77(69-31-17-29-63-61-27-13-15-33-71(61)79-75(63)69)67-41-37-53-36-40-66-68(42-38-54-35-39-65(67)73(53)74(54)66)78(70-32-18-30-64-62-28-14-16-34-72(62)80-76(64)70)60-47-57(51-23-9-3-10-24-51)44-58(48-60)52-25-11-4-12-26-52/h1-47,58H,48H2.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine has a molecular weight of 1023.25 g/mol, XLogP of 21.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-1-N-(3,5-diphenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129150201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).