N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine

C67H58N2 — CID 118516681

IUPACN,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc(-c3cc(-c4ccccc4)c4ccc5c(N(c6cc(C)cc(C)c6)c6cc(C)cc(C)c6)cc(-c6ccccc6)c6ccc3c4c65)c(C)c2)c1
InChIInChI=1S/C67H58N2/c1-41-26-42(2)31-53(30-41)68(54-32-43(3)27-44(4)33-54)52-20-21-57(49(9)38-52)64-39-62(50-16-12-10-13-17-50)58-24-25-61-65(40-63(51-18-14-11-15-19-51)59-22-23-60(64)66(58)67(59)61)69(55-34-45(5)28-46(6)35-55)56-36-47(7)29-48(8)37-56/h10-40H,1-9H3
InChIKeyMNMMFHWNQSELON-UHFFFAOYSA-N
MW891.21 g/mol
LogP19.30
Rot. Bonds9

About N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine

N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine (PubChem CID 118516681) has the molecular formula C67H58N2 and a molecular weight of 891.21 g/mol. Its IUPAC name is N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine.

Molecular Properties

Compound NameN,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine
PubChem CID118516681
Molecular FormulaC67H58N2
Molecular Weight891.21 g/mol
Exact Mass890.46
IUPAC NameN,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc(-c3cc(-c4ccccc4)c4ccc5c(N(c6cc(C)cc(C)c6)c6cc(C)cc(C)c6)cc(-c6ccccc6)c6ccc3c4c65)c(C)c2)c1
InChIInChI=1S/C67H58N2/c1-41-26-42(2)31-53(30-41)68(54-32-43(3)27-44(4)33-54)52-20-21-57(49(9)38-52)64-39-62(50-16-12-10-13-17-50)58-24-25-61-65(40-63(51-18-14-11-15-19-51)59-22-23-60(64)66(58)67(59)61)69(55-34-45(5)28-46(6)35-55)56-36-47(7)29-48(8)37-56/h10-40H,1-9H3
InChIKeyMNMMFHWNQSELON-UHFFFAOYSA-N
XLogP19.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.21
LogP ≤ 519.30
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

1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516667
N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline
CID 67816568
1-N,6-N-bis(3,4-dimethylphenyl)-3,8-diphenyl-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383819
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
1-N,6-N-bis(3-methylphenyl)-3,8-diphenyl-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383811
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 158240159
1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 160638622
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
1-N,6-N-bis(9,9-dimethylfluoren-2-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58322989
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine?
The IUPAC name of N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine (CID 118516681) is N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine.
What is the SMILES notation for N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine?
The canonical SMILES for N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc(-c3cc(-c4ccccc4)c4ccc5c(N(c6cc(C)cc(C)c6)c6cc(C)cc(C)c6)cc(-c6ccccc6)c6ccc3c4c65)c(C)c2)c1.
What is the InChIKey of N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine?
The InChIKey is MNMMFHWNQSELON-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H58N2/c1-41-26-42(2)31-53(30-41)68(54-32-43(3)27-44(4)33-54)52-20-21-57(49(9)38-52)64-39-62(50-16-12-10-13-17-50)58-24-25-61-65(40-63(51-18-14-11-15-19-51)59-22-23-60(64)66(58)67(59)61)69(55-34-45(5)28-46(6)35-55)56-36-47(7)29-48(8)37-56/h10-40H,1-9H3.
What are the key properties of N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine?
N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine has a molecular weight of 891.21 g/mol, XLogP of 19.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine is sourced from PubChem (CID 118516681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).