2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine

C69H48N2O2 — CID 129082367

IUPAC2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine
SMILESCc1ccccc1-c1ccc(N(c2cc3ccc4cc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1C
InChIInChI=1S/C69H48N2O2/c1-41-15-5-6-16-51(41)52-33-31-47(35-42(52)2)70(61-23-13-20-57-55-18-8-11-25-63(55)72-67(57)61)49-36-43-27-29-45-38-50(39-46-30-28-44(37-49)65(43)66(45)46)71(62-24-14-21-58-56-19-9-12-26-64(56)73-68(58)62)48-32-34-54-53-17-7-10-22-59(53)69(3,4)60(54)40-48/h5-40H,1-4H3
InChIKeyXIDUJDMGTCEKTG-UHFFFAOYSA-N
MW937.15 g/mol
LogP19.91
Rot. Bonds7

About 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine

2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine (PubChem CID 129082367) has the molecular formula C69H48N2O2 and a molecular weight of 937.15 g/mol. Its IUPAC name is 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine
PubChem CID129082367
Molecular FormulaC69H48N2O2
Molecular Weight937.15 g/mol
Exact Mass936.37
IUPAC Name2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine
SMILESCc1ccccc1-c1ccc(N(c2cc3ccc4cc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1C
InChIInChI=1S/C69H48N2O2/c1-41-15-5-6-16-51(41)52-33-31-47(35-42(52)2)70(61-23-13-20-57-55-18-8-11-25-63(55)72-67(57)61)49-36-43-27-29-45-38-50(39-46-30-28-44(37-49)65(43)66(45)46)71(62-24-14-21-58-56-19-9-12-26-64(56)73-68(58)62)48-32-34-54-53-17-7-10-22-59(53)69(3,4)60(54)40-48/h5-40H,1-4H3
InChIKeyXIDUJDMGTCEKTG-UHFFFAOYSA-N
XLogP19.91
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.15
LogP ≤ 519.91
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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Related Compounds

CID 76816200
CID 76816200
CID 129133420
CID 129133420
CID 162064774
CID 162064774
CID 163643804
CID 163643804
CID 163654999
CID 163654999
CID 163665988
CID 163665988
CID 121274496
CID 121274496
CID 129021000
CID 129021000
CID 129082364
CID 129082364
CID 129092412
CID 129092412
CID 129130059
CID 129130059
CID 129130280
CID 129130280

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine?
The IUPAC name of 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine (CID 129082367) is 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine is Cc1ccccc1-c1ccc(N(c2cc3ccc4cc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1C.
What is the InChIKey of 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine?
The InChIKey is XIDUJDMGTCEKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H48N2O2/c1-41-15-5-6-16-51(41)52-33-31-47(35-42(52)2)70(61-23-13-20-57-55-18-8-11-25-63(55)72-67(57)61)49-36-43-27-29-45-38-50(39-46-30-28-44(37-49)65(43)66(45)46)71(62-24-14-21-58-56-19-9-12-26-64(56)73-68(58)62)48-32-34-54-53-17-7-10-22-59(53)69(3,4)60(54)40-48/h5-40H,1-4H3.
What are the key properties of 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine?
2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine has a molecular weight of 937.15 g/mol, XLogP of 19.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-di(dibenzofuran-4-yl)-7-N-(9,9-dimethylfluoren-2-yl)-2-N-[3-methyl-4-(2-methylphenyl)phenyl]pyrene-2,7-diamine is sourced from PubChem (CID 129082367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).