N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine

C44H33NO — CID 58461967

IUPACN-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine
SMILESCCc1ccc2ccc3c(CC)cc(N(c4ccccc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc1c2c34
InChIInChI=1S/C44H33NO/c1-3-28-17-18-31-21-24-35-29(4-2)27-40(39-26-25-34(28)42(31)43(35)39)45(32-11-6-5-7-12-32)33-22-19-30(20-23-33)36-14-10-15-38-37-13-8-9-16-41(37)46-44(36)38/h5-27H,3-4H2,1-2H3
InChIKeyCRCSNPIUEZHHEM-UHFFFAOYSA-N
MW591.75 g/mol
LogP12.74
Rot. Bonds6

About N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine

N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine (PubChem CID 58461967) has the molecular formula C44H33NO and a molecular weight of 591.75 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine
PubChem CID58461967
Molecular FormulaC44H33NO
Molecular Weight591.75 g/mol
Exact Mass591.26
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine
SMILESCCc1ccc2ccc3c(CC)cc(N(c4ccccc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc1c2c34
InChIInChI=1S/C44H33NO/c1-3-28-17-18-31-21-24-35-29(4-2)27-40(39-26-25-34(28)42(31)43(35)39)45(32-11-6-5-7-12-32)33-22-19-30(20-23-33)36-14-10-15-38-37-13-8-9-16-41(37)46-44(36)38/h5-27H,3-4H2,1-2H3
InChIKeyCRCSNPIUEZHHEM-UHFFFAOYSA-N
XLogP12.74
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 512.74
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

N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)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-tetradecaen-19-amine
CID 167412293
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
5-N-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-dinaphthalen-1-yl-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604838
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-4-amine
CID 135271698
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 157079303
N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-phenylaniline
CID 166938692
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 59136875
4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene
CID 160546019
N-(4-dibenzofuran-4-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-5-amine
CID 177119804
N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-phenylaniline
CID 162494606

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine (CID 58461967) is N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine is CCc1ccc2ccc3c(CC)cc(N(c4ccccc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc1c2c34.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine?
The InChIKey is CRCSNPIUEZHHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33NO/c1-3-28-17-18-31-21-24-35-29(4-2)27-40(39-26-25-34(28)42(31)43(35)39)45(32-11-6-5-7-12-32)33-22-19-30(20-23-33)36-14-10-15-38-37-13-8-9-16-41(37)46-44(36)38/h5-27H,3-4H2,1-2H3.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine?
N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine has a molecular weight of 591.75 g/mol, XLogP of 12.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine is sourced from PubChem (CID 58461967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).