1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine

C72H58N2 — CID 143933955

IUPAC1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine
SMILESCC1=CC(N(c2ccc3c(c2)C=CCC3)c2cc(-c3ccc4c(c3)C=CCC4)c3ccc4c(N(c5cc(C)cc(C)c5)c5ccc6ccccc6c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)CC(C)=C1
InChIInChI=1S/C72H58N2/c1-45-33-46(2)36-61(35-45)73(59-27-25-51-15-7-11-19-55(51)41-59)69-43-67(57-23-21-49-13-5-9-17-53(49)39-57)63-30-32-66-70(74(62-37-47(3)34-48(4)38-62)60-28-26-52-16-8-12-20-56(52)42-60)44-68(64-29-31-65(69)71(63)72(64)66)58-24-22-50-14-6-10-18-54(50)40-58/h5,7,9-13,15,17-37,39-44,62H,6,8,14,16,38H2,1-4H3
InChIKeyLYXTUKDONQXQCD-UHFFFAOYSA-N
MW951.27 g/mol
LogP20.03
Rot. Bonds8

About 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine

1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine (PubChem CID 143933955) has the molecular formula C72H58N2 and a molecular weight of 951.27 g/mol. Its IUPAC name is 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine
PubChem CID143933955
Molecular FormulaC72H58N2
Molecular Weight951.27 g/mol
Exact Mass950.46
IUPAC Name1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine
SMILESCC1=CC(N(c2ccc3c(c2)C=CCC3)c2cc(-c3ccc4c(c3)C=CCC4)c3ccc4c(N(c5cc(C)cc(C)c5)c5ccc6ccccc6c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)CC(C)=C1
InChIInChI=1S/C72H58N2/c1-45-33-46(2)36-61(35-45)73(59-27-25-51-15-7-11-19-55(51)41-59)69-43-67(57-23-21-49-13-5-9-17-53(49)39-57)63-30-32-66-70(74(62-37-47(3)34-48(4)38-62)60-28-26-52-16-8-12-20-56(52)42-60)44-68(64-29-31-65(69)71(63)72(64)66)58-24-22-50-14-6-10-18-54(50)40-58/h5,7,9-13,15,17-37,39-44,62H,6,8,14,16,38H2,1-4H3
InChIKeyLYXTUKDONQXQCD-UHFFFAOYSA-N
XLogP20.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.27
LogP ≤ 520.03
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

1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene
CID 143938198
N-[4-[4-[4-[5,6-dihydronaphthalen-2-yl(naphthalen-1-yl)amino]phenyl]phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-2-amine
CID 131995520
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
2-(5,6-dihydronaphthalen-2-yl)-5-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 167235326
6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine
CID 143856304
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
N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine
CID 89086114
2-N-(5,6-dihydronaphthalen-2-yl)-2-N,6-N,6-N-trinaphthalen-2-yl-9,10-diphenylanthracene-2,6-diamine
CID 89188215
6-N-(4,4a-dihydronaphthalen-1-yl)-3,8-di(butan-2-yl)-6-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(3,5-dimethylphenyl)-1-N-naphthalen-1-ylpyrene-1,6-diamine
CID 143848168
9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine
CID 89189749
N-(5,6-dihydronaphthalen-2-yl)-N-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]naphthalen-2-amine
CID 89061076
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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The IUPAC name of 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine (CID 143933955) is 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine is CC1=CC(N(c2ccc3c(c2)C=CCC3)c2cc(-c3ccc4c(c3)C=CCC4)c3ccc4c(N(c5cc(C)cc(C)c5)c5ccc6ccccc6c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)CC(C)=C1.
What is the InChIKey of 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The InChIKey is LYXTUKDONQXQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N2/c1-45-33-46(2)36-61(35-45)73(59-27-25-51-15-7-11-19-55(51)41-59)69-43-67(57-23-21-49-13-5-9-17-53(49)39-57)63-30-32-66-70(74(62-37-47(3)34-48(4)38-62)60-28-26-52-16-8-12-20-56(52)42-60)44-68(64-29-31-65(69)71(63)72(64)66)58-24-22-50-14-6-10-18-54(50)40-58/h5,7,9-13,15,17-37,39-44,62H,6,8,14,16,38H2,1-4H3.
What are the key properties of 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine?
1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine has a molecular weight of 951.27 g/mol, XLogP of 20.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 143933955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).