6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C67H48N2O2 — CID 144918744

IUPAC6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESC=c1/c(=C(\C=C/C)N(c2ccccc2)c2cc(-c3ccccc3C)c3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc(-c5ccccc5C)c5ccc2c3c54)oc2ccccc12
InChIInChI=1S/C67H48N2O2/c1-5-21-58(66-44(4)49-30-16-18-34-62(49)70-66)68(45-24-8-6-9-25-45)60-40-56(47-28-14-12-22-42(47)2)51-37-39-55-61(41-57(48-29-15-13-23-43(48)3)52-36-38-54(60)64(51)65(52)55)69(46-26-10-7-11-27-46)59-33-20-32-53-50-31-17-19-35-63(50)71-67(53)59/h5-41H,4H2,1-3H3/b21-5-,66-58-
InChIKeyNPBGHNZRIROQLK-BWVVIDRBSA-N
MW913.13 g/mol
LogP17.58
Rot. Bonds9

About 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 144918744) has the molecular formula C67H48N2O2 and a molecular weight of 913.13 g/mol. Its IUPAC name is 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID144918744
Molecular FormulaC67H48N2O2
Molecular Weight913.13 g/mol
Exact Mass912.37
IUPAC Name6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESC=c1/c(=C(\C=C/C)N(c2ccccc2)c2cc(-c3ccccc3C)c3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc(-c5ccccc5C)c5ccc2c3c54)oc2ccccc12
InChIInChI=1S/C67H48N2O2/c1-5-21-58(66-44(4)49-30-16-18-34-62(49)70-66)68(45-24-8-6-9-25-45)60-40-56(47-28-14-12-22-42(47)2)51-37-39-55-61(41-57(48-29-15-13-23-43(48)3)52-36-38-54(60)64(51)65(52)55)69(46-26-10-7-11-27-46)59-33-20-32-53-50-31-17-19-35-63(50)71-67(53)59/h5-41H,4H2,1-3H3/b21-5-,66-58-
InChIKeyNPBGHNZRIROQLK-BWVVIDRBSA-N
XLogP17.58
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.13
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 162003891
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
3-N,8-N-di(dibenzofuran-4-yl)-1,6-dimethyl-3-N,8-N-diphenylbenzo[e]pyrene-3,8-diamine
CID 118581628
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluorophenyl)-3,8-diphenylpyrene-1,6-diamine
CID 161326103
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine
CID 159400062
6-N-dibenzofuran-4-yl-3,8-dimethyl-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
CID 144918659
7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine
CID 123802845
4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 166788491
1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine
CID 122578902
N-[9-[2-[N-dibenzofuran-4-yl-2-(2-methylphenyl)anilino]-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]-N-[2-(3-methylphenyl)phenyl]dibenzofuran-4-amine
CID 134442292
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957
9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine
CID 176780075

Frequently Asked Questions

What is the IUPAC name of 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 144918744) is 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is C=c1/c(=C(\C=C/C)N(c2ccccc2)c2cc(-c3ccccc3C)c3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc(-c5ccccc5C)c5ccc2c3c54)oc2ccccc12.
What is the InChIKey of 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is NPBGHNZRIROQLK-BWVVIDRBSA-N. The full InChI is InChI=1S/C67H48N2O2/c1-5-21-58(66-44(4)49-30-16-18-34-62(49)70-66)68(45-24-8-6-9-25-45)60-40-56(47-28-14-12-22-42(47)2)51-37-39-55-61(41-57(48-29-15-13-23-43(48)3)52-36-38-54(60)64(51)65(52)55)69(46-26-10-7-11-27-46)59-33-20-32-53-50-31-17-19-35-63(50)71-67(53)59/h5-41H,4H2,1-3H3/b21-5-,66-58-.
What are the key properties of 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 913.13 g/mol, XLogP of 17.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-dibenzofuran-4-yl-1-N-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-3,8-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 144918744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).