7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine

C68H48N2O2 — CID 122578917

IUPAC7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)cc(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C68H48N2O2/c1-68(2,3)49-38-47-34-36-56-60(69(50-24-14-22-45(40-50)43-18-6-4-7-19-43)58-30-16-28-54-52-26-10-12-32-62(52)71-66(54)58)42-61(57-37-35-48(39-49)64(47)65(56)57)70(51-25-15-23-46(41-51)44-20-8-5-9-21-44)59-31-17-29-55-53-27-11-13-33-63(53)72-67(55)59/h4-42H,1-3H3
InChIKeyLITMYOIZQDIEEG-UHFFFAOYSA-N
MW925.14 g/mol
LogP19.95
Rot. Bonds8

About 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine (PubChem CID 122578917) has the molecular formula C68H48N2O2 and a molecular weight of 925.14 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
PubChem CID122578917
Molecular FormulaC68H48N2O2
Molecular Weight925.14 g/mol
Exact Mass924.37
IUPAC Name7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)cc(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C68H48N2O2/c1-68(2,3)49-38-47-34-36-56-60(69(50-24-14-22-45(40-50)43-18-6-4-7-19-43)58-30-16-28-54-52-26-10-12-32-62(52)71-66(54)58)42-61(57-37-35-48(39-49)64(47)65(56)57)70(51-25-15-23-46(41-51)44-20-8-5-9-21-44)59-31-17-29-55-53-27-11-13-33-63(53)72-67(55)59/h4-42H,1-3H3
InChIKeyLITMYOIZQDIEEG-UHFFFAOYSA-N
XLogP19.95
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 519.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 160798873
7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
CID 122578933
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909
7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 122578935
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 162003891
7-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-3-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine;N-(4-dibenzofuran-4-ylphenyl)-7-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 162121017
N-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167411494
N-[3-[4-[3-(N-dibenzofuran-4-ylanilino)phenyl]phenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 71126918
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 167086684
N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032684
6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
CID 122579016
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine
CID 159400063

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine (CID 122578917) is 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine is CC(C)(C)c1cc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)cc(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine?
The InChIKey is LITMYOIZQDIEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2O2/c1-68(2,3)49-38-47-34-36-56-60(69(50-24-14-22-45(40-50)43-18-6-4-7-19-43)58-30-16-28-54-52-26-10-12-32-62(52)71-66(54)58)42-61(57-37-35-48(39-49)64(47)65(56)57)70(51-25-15-23-46(41-51)44-20-8-5-9-21-44)59-31-17-29-55-53-27-11-13-33-63(53)72-67(55)59/h4-42H,1-3H3.
What are the key properties of 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine has a molecular weight of 925.14 g/mol, XLogP of 19.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 122578917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).