1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C128H118N4 — CID 146507684

IUPAC1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(C)c(N(c2c(C)cccc2-c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5cc(C)ccc5C)c5c(C)cc(-c6cccc(-c7cccc(C)c7N(c7c(C)cccc7C)c7cc(C(C)C)c8ccc9c(N(c%10c(C)cccc%10C)c%10c(C)cccc%10-c%10ccccc%10)cc(C(C)C)c%10ccc7c8c%109)c6)cc5-c5ccccc5)cc(C(C)C)c5ccc2c3c54)c1
InChIInChI=1S/C128H118N4/c1-75(2)108-71-115(129(113-66-79(9)54-56-81(113)11)125-87(17)40-32-51-97(125)91-43-24-21-25-44-91)104-62-58-101-109(76(3)4)72-116(105-63-59-100(108)119(104)120(101)105)130(114-67-80(10)55-57-82(114)12)128-90(20)68-96(70-112(128)93-47-28-23-29-48-93)94-49-35-50-95(69-94)99-53-34-42-89(19)127(99)132(124-85(15)38-31-39-86(124)16)118-74-111(78(7)8)103-60-64-106-117(73-110(77(5)6)102-61-65-107(118)122(103)121(102)106)131(123-83(13)36-30-37-84(123)14)126-88(18)41-33-52-98(126)92-45-26-22-27-46-92/h21-78H,1-20H3
InChIKeyCLVATHHEYDGDSW-UHFFFAOYSA-N
MW1712.38 g/mol
LogP37.89
Rot. Bonds21

About 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 146507684) has the molecular formula C128H118N4 and a molecular weight of 1712.38 g/mol. Its IUPAC name is 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID146507684
Molecular FormulaC128H118N4
Molecular Weight1712.38 g/mol
Exact Mass1710.94
IUPAC Name1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(C)c(N(c2c(C)cccc2-c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5cc(C)ccc5C)c5c(C)cc(-c6cccc(-c7cccc(C)c7N(c7c(C)cccc7C)c7cc(C(C)C)c8ccc9c(N(c%10c(C)cccc%10C)c%10c(C)cccc%10-c%10ccccc%10)cc(C(C)C)c%10ccc7c8c%109)c6)cc5-c5ccccc5)cc(C(C)C)c5ccc2c3c54)c1
InChIInChI=1S/C128H118N4/c1-75(2)108-71-115(129(113-66-79(9)54-56-81(113)11)125-87(17)40-32-51-97(125)91-43-24-21-25-44-91)104-62-58-101-109(76(3)4)72-116(105-63-59-100(108)119(104)120(101)105)130(114-67-80(10)55-57-82(114)12)128-90(20)68-96(70-112(128)93-47-28-23-29-48-93)94-49-35-50-95(69-94)99-53-34-42-89(19)127(99)132(124-85(15)38-31-39-86(124)16)118-74-111(78(7)8)103-60-64-106-117(73-110(77(5)6)102-61-65-107(118)122(103)121(102)106)131(123-83(13)36-30-37-84(123)14)126-88(18)41-33-52-98(126)92-45-26-22-27-46-92/h21-78H,1-20H3
InChIKeyCLVATHHEYDGDSW-UHFFFAOYSA-N
XLogP37.89
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001712.38
LogP ≤ 537.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062703
1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
CID 129063005
1-N,6-N-bis(2,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 161297390
1-N,6-N-bis(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062715
1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062677
1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062727
1-N,6-N-bis(3-cyclohexylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 159406500
2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133500
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 144583526
1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146182445
1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 176881504
1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062739

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 146507684) is 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(C)c(N(c2c(C)cccc2-c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5cc(C)ccc5C)c5c(C)cc(-c6cccc(-c7cccc(C)c7N(c7c(C)cccc7C)c7cc(C(C)C)c8ccc9c(N(c%10c(C)cccc%10C)c%10c(C)cccc%10-c%10ccccc%10)cc(C(C)C)c%10ccc7c8c%109)c6)cc5-c5ccccc5)cc(C(C)C)c5ccc2c3c54)c1.
What is the InChIKey of 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is CLVATHHEYDGDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H118N4/c1-75(2)108-71-115(129(113-66-79(9)54-56-81(113)11)125-87(17)40-32-51-97(125)91-43-24-21-25-44-91)104-62-58-101-109(76(3)4)72-116(105-63-59-100(108)119(104)120(101)105)130(114-67-80(10)55-57-82(114)12)128-90(20)68-96(70-112(128)93-47-28-23-29-48-93)94-49-35-50-95(69-94)99-53-34-42-89(19)127(99)132(124-85(15)38-31-39-86(124)16)118-74-111(78(7)8)103-60-64-106-117(73-110(77(5)6)102-61-65-107(118)122(103)121(102)106)131(123-83(13)36-30-37-84(123)14)126-88(18)41-33-52-98(126)92-45-26-22-27-46-92/h21-78H,1-20H3.
What are the key properties of 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1712.38 g/mol, XLogP of 37.89, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[3-[2-(N-[6-(2,6-dimethyl-N-(2-methyl-6-phenylphenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,6-dimethylanilino)-3-methylphenyl]phenyl]-2-methyl-6-phenylphenyl]-1-N,6-N-bis(2,5-dimethylphenyl)-6-N-(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 146507684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).