6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine

C80H82N2 — CID 143933794

IUPAC6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine
SMILESCCC1=C(CC)CCC(N(c2cc(CC)c(CC)c(CC)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccc(CC)c(CC)c5)c5cc(CC)c(CC)c(CC)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)=C1
InChIInChI=1S/C80H82N2/c1-11-51-33-35-65(43-53(51)13-3)81(67-45-55(15-5)69(19-9)56(16-6)46-67)77-49-75(63-31-29-59-25-21-23-27-61(59)41-63)71-38-40-74-78(50-76(72-37-39-73(77)79(71)80(72)74)64-32-30-60-26-22-24-28-62(60)42-64)82(66-36-34-52(12-2)54(14-4)44-66)68-47-57(17-7)70(20-10)58(18-8)48-68/h21-33,35,37-50H,11-20,34,36H2,1-10H3
InChIKeyDFSLBNCFKFYDEF-UHFFFAOYSA-N
MW1071.55 g/mol
LogP23.13
Rot. Bonds18

About 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine

6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine (PubChem CID 143933794) has the molecular formula C80H82N2 and a molecular weight of 1071.55 g/mol. Its IUPAC name is 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine
PubChem CID143933794
Molecular FormulaC80H82N2
Molecular Weight1071.55 g/mol
Exact Mass1070.65
IUPAC Name6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine
SMILESCCC1=C(CC)CCC(N(c2cc(CC)c(CC)c(CC)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccc(CC)c(CC)c5)c5cc(CC)c(CC)c(CC)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)=C1
InChIInChI=1S/C80H82N2/c1-11-51-33-35-65(43-53(51)13-3)81(67-45-55(15-5)69(19-9)56(16-6)46-67)77-49-75(63-31-29-59-25-21-23-27-61(59)41-63)71-38-40-74-78(50-76(72-37-39-73(77)79(71)80(72)74)64-32-30-60-26-22-24-28-62(60)42-64)82(66-36-34-52(12-2)54(14-4)44-66)68-47-57(17-7)70(20-10)58(18-8)48-68/h21-33,35,37-50H,11-20,34,36H2,1-10H3
InChIKeyDFSLBNCFKFYDEF-UHFFFAOYSA-N
XLogP23.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.55
LogP ≤ 523.13
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(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 58322846
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 143938191
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
N-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(2-naphthalen-2-ylphenyl)fluoren-3-amine
CID 170139772
N-[4-(4-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N-phenylphenanthren-2-amine
CID 176588058
2,5-dinaphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167235226
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 59308958
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-(9,9-dimethylfluoren-3-yl)-N-(2-naphthalen-2-ylphenyl)benzo[g]phenanthren-3-amine
CID 167183210
2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine
CID 143938037

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine?
The IUPAC name of 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine (CID 143933794) is 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine is CCC1=C(CC)CCC(N(c2cc(CC)c(CC)c(CC)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccc(CC)c(CC)c5)c5cc(CC)c(CC)c(CC)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)=C1.
What is the InChIKey of 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine?
The InChIKey is DFSLBNCFKFYDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H82N2/c1-11-51-33-35-65(43-53(51)13-3)81(67-45-55(15-5)69(19-9)56(16-6)46-67)77-49-75(63-31-29-59-25-21-23-27-61(59)41-63)71-38-40-74-78(50-76(72-37-39-73(77)79(71)80(72)74)64-32-30-60-26-22-24-28-62(60)42-64)82(66-36-34-52(12-2)54(14-4)44-66)68-47-57(17-7)70(20-10)58(18-8)48-68/h21-33,35,37-50H,11-20,34,36H2,1-10H3.
What are the key properties of 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine?
6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine has a molecular weight of 1071.55 g/mol, XLogP of 23.13, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-1-N-(3,4-diethylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-bis(3,4,5-triethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 143933794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).