5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine

C108H86N4 — CID 89273645

IUPAC5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2cc(-c3ccc(-c4c5ccccc5c(-c5c6ccccc6c(-c6ccc(-c7cc(N(c8cccc(C)c8)c8cccc(C)c8)cc(N(c8cccc(C)c8)c8cccc(C)c8)c7)cc6)c6ccccc56)c5ccccc45)cc3)cc(N(c3cccc(C)c3)c3cccc(C)c3)c2)c1
InChIInChI=1S/C108H86N4/c1-71-25-17-33-85(57-71)109(86-34-18-26-72(2)58-86)93-65-83(66-94(69-93)110(87-35-19-27-73(3)59-87)88-36-20-28-74(4)60-88)79-49-53-81(54-50-79)105-97-41-9-13-45-101(97)107(102-46-14-10-42-98(102)105)108-103-47-15-11-43-99(103)106(100-44-12-16-48-104(100)108)82-55-51-80(52-56-82)84-67-95(111(89-37-21-29-75(5)61-89)90-38-22-30-76(6)62-90)70-96(68-84)112(91-39-23-31-77(7)63-91)92-40-24-32-78(8)64-92/h9-70H,1-8H3
InChIKeySJGBNFOIOXFZCI-UHFFFAOYSA-N
MW1439.90 g/mol
LogP30.98
Rot. Bonds17

About 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine

5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine (PubChem CID 89273645) has the molecular formula C108H86N4 and a molecular weight of 1439.90 g/mol. Its IUPAC name is 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine
PubChem CID89273645
Molecular FormulaC108H86N4
Molecular Weight1439.90 g/mol
Exact Mass1438.69
IUPAC Name5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2cc(-c3ccc(-c4c5ccccc5c(-c5c6ccccc6c(-c6ccc(-c7cc(N(c8cccc(C)c8)c8cccc(C)c8)cc(N(c8cccc(C)c8)c8cccc(C)c8)c7)cc6)c6ccccc56)c5ccccc45)cc3)cc(N(c3cccc(C)c3)c3cccc(C)c3)c2)c1
InChIInChI=1S/C108H86N4/c1-71-25-17-33-85(57-71)109(86-34-18-26-72(2)58-86)93-65-83(66-94(69-93)110(87-35-19-27-73(3)59-87)88-36-20-28-74(4)60-88)79-49-53-81(54-50-79)105-97-41-9-13-45-101(97)107(102-46-14-10-42-98(102)105)108-103-47-15-11-43-99(103)106(100-44-12-16-48-104(100)108)82-55-51-80(52-56-82)84-67-95(111(89-37-21-29-75(5)61-89)90-38-22-30-76(6)62-90)70-96(68-84)112(91-39-23-31-77(7)63-91)92-40-24-32-78(8)64-92/h9-70H,1-8H3
InChIKeySJGBNFOIOXFZCI-UHFFFAOYSA-N
XLogP30.98
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001439.90
LogP ≤ 530.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

N-[3-[10-[3-[10-(3-methylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-N,3-diphenylaniline
CID 143566974
N-[4-[10-[3-[10-(4-methylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-N,4-diphenylaniline;1-methyl-4-phenylbenzene;toluene
CID 143567044
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71054362
4-[3-[10-(3-methylphenyl)anthracen-9-yl]phenyl]-N,N-diphenylaniline
CID 142004488
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 59221815
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
3-methyl-N-phenyl-N-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 59307122

Frequently Asked Questions

What is the IUPAC name of 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine (CID 89273645) is 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine is Cc1cccc(N(c2cccc(C)c2)c2cc(-c3ccc(-c4c5ccccc5c(-c5c6ccccc6c(-c6ccc(-c7cc(N(c8cccc(C)c8)c8cccc(C)c8)cc(N(c8cccc(C)c8)c8cccc(C)c8)c7)cc6)c6ccccc56)c5ccccc45)cc3)cc(N(c3cccc(C)c3)c3cccc(C)c3)c2)c1.
What is the InChIKey of 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine?
The InChIKey is SJGBNFOIOXFZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H86N4/c1-71-25-17-33-85(57-71)109(86-34-18-26-72(2)58-86)93-65-83(66-94(69-93)110(87-35-19-27-73(3)59-87)88-36-20-28-74(4)60-88)79-49-53-81(54-50-79)105-97-41-9-13-45-101(97)107(102-46-14-10-42-98(102)105)108-103-47-15-11-43-99(103)106(100-44-12-16-48-104(100)108)82-55-51-80(52-56-82)84-67-95(111(89-37-21-29-75(5)61-89)90-38-22-30-76(6)62-90)70-96(68-84)112(91-39-23-31-77(7)63-91)92-40-24-32-78(8)64-92/h9-70H,1-8H3.
What are the key properties of 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine?
5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine has a molecular weight of 1439.90 g/mol, XLogP of 30.98, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 89273645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).