9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine

C63H48N2 — CID 58883884

IUPAC9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine
SMILESCCC1(CC)c2cc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C63H48N2/c1-5-63(6-2)55-37-49(64(47-25-13-39(3)14-26-47)57-35-23-45-19-17-41-9-7-11-43-21-31-53(57)61(45)59(41)43)29-33-51(55)52-34-30-50(38-56(52)63)65(48-27-15-40(4)16-28-48)58-36-24-46-20-18-42-10-8-12-44-22-32-54(58)62(46)60(42)44/h7-38H,5-6H2,1-4H3
InChIKeyBUQCHLFPFYOSIA-UHFFFAOYSA-N
MW833.09 g/mol
LogP18.12
Rot. Bonds8

About 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine

9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine (PubChem CID 58883884) has the molecular formula C63H48N2 and a molecular weight of 833.09 g/mol. Its IUPAC name is 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine.

Molecular Properties

Compound Name9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine
PubChem CID58883884
Molecular FormulaC63H48N2
Molecular Weight833.09 g/mol
Exact Mass832.38
IUPAC Name9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine
SMILESCCC1(CC)c2cc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C63H48N2/c1-5-63(6-2)55-37-49(64(47-25-13-39(3)14-26-47)57-35-23-45-19-17-41-9-7-11-43-21-31-53(57)61(45)59(41)43)29-33-51(55)52-34-30-50(38-56(52)63)65(48-27-15-40(4)16-28-48)58-36-24-46-20-18-42-10-8-12-44-22-32-54(58)62(46)60(42)44/h7-38H,5-6H2,1-4H3
InChIKeyBUQCHLFPFYOSIA-UHFFFAOYSA-N
XLogP18.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine
CID 101142979
7-[7-[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)fluoren-2-yl]-9,9-diethylfluoren-2-yl]-9,9-diethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 118424877
N-(9,9-dimethylfluoren-2-yl)-N-[9-[2-[(9,9-dimethylfluoren-2-yl)-pyren-1-ylamino]-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]pyren-1-amine
CID 134432413
9,9-diethyl-2-N,7-N-bis(3-ethylphenyl)-2-N,7-N-dinaphthalen-1-ylfluorene-2,7-diamine
CID 121276313
N-(9,9-dimethylfluoren-2-yl)-11,11-diethyl-N-naphthalen-1-ylbenzo[b]fluoren-2-amine
CID 177079923
9,9-diethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-dinaphthalen-1-ylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-dinaphthalen-2-yl-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine
CID 159582762
N-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
CID 58905963
9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine
CID 58883934
N-(4-methylphenyl)-N-[4-(2-phenylethenyl)phenyl]pyren-1-amine
CID 54213443
9,9-diethyl-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine;bis(9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine);2-N,2-N,7-N,7-N-tetrakis(4-ethylphenyl)-9,9-dimethylfluorene-2,7-diamine
CID 160966988
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716

Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine?
The IUPAC name of 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine (CID 58883884) is 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine.
What is the SMILES notation for 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine?
The canonical SMILES for 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine is CCC1(CC)c2cc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc21.
What is the InChIKey of 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine?
The InChIKey is BUQCHLFPFYOSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48N2/c1-5-63(6-2)55-37-49(64(47-25-13-39(3)14-26-47)57-35-23-45-19-17-41-9-7-11-43-21-31-53(57)61(45)59(41)43)29-33-51(55)52-34-30-50(38-56(52)63)65(48-27-15-40(4)16-28-48)58-36-24-46-20-18-42-10-8-12-44-22-32-54(58)62(46)60(42)44/h7-38H,5-6H2,1-4H3.
What are the key properties of 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine?
9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine has a molecular weight of 833.09 g/mol, XLogP of 18.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-di(pyren-1-yl)fluorene-2,7-diamine is sourced from PubChem (CID 58883884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).