6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine

C69H52N2S2 — CID 118335642

IUPAC6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESC=C(/C=C\C(C)=C(/CC)N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc(-c5cccc6c5sc5ccccc56)c4C)ccc4ccc1c2c43)c1cccc2c1sc1ccccc12
InChIInChI=1S/C69H52N2S2/c1-6-60(44(3)32-31-43(2)51-25-17-27-56-53-23-13-15-29-63(53)72-68(51)56)70(49-19-9-7-10-20-49)61-41-36-47-35-40-59-62(42-37-48-34-39-58(61)65(47)66(48)59)71(50-21-11-8-12-22-50)67-45(4)33-38-52(46(67)5)55-26-18-28-57-54-24-14-16-30-64(54)73-69(55)57/h7-42H,2,6H2,1,3-5H3/b32-31-,60-44+
InChIKeyXPCJASVYCBPGBW-VXHLDBQNSA-N
MW973.32 g/mol
LogP21.17
Rot. Bonds11

About 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine

6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 118335642) has the molecular formula C69H52N2S2 and a molecular weight of 973.32 g/mol. Its IUPAC name is 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID118335642
Molecular FormulaC69H52N2S2
Molecular Weight973.32 g/mol
Exact Mass972.36
IUPAC Name6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESC=C(/C=C\C(C)=C(/CC)N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc(-c5cccc6c5sc5ccccc56)c4C)ccc4ccc1c2c43)c1cccc2c1sc1ccccc12
InChIInChI=1S/C69H52N2S2/c1-6-60(44(3)32-31-43(2)51-25-17-27-56-53-23-13-15-29-63(53)72-68(51)56)70(49-19-9-7-10-20-49)61-41-36-47-35-40-59-62(42-37-48-34-39-58(61)65(47)66(48)59)71(50-21-11-8-12-22-50)67-45(4)33-38-52(46(67)5)55-26-18-28-57-54-24-14-16-30-64(54)73-69(55)57/h7-42H,2,6H2,1,3-5H3/b32-31-,60-44+
InChIKeyXPCJASVYCBPGBW-VXHLDBQNSA-N
XLogP21.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.32
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 118333257
1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 118333193
6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-methylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-phenylpyren-1-amine
CID 159949961
1-N,6-N-bis(2-methyl-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062572
1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine
CID 118333258
1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine
CID 129062585
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 58462027
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144
1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine
CID 129062587
N-[4-[4-(4-dibenzothiophen-4-yl-N-(2,6-dimethylphenyl)anilino)-3-methylphenyl]-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-2,6-dimethylaniline;ethane;ethene
CID 144761421

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 118335642) is 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine is C=C(/C=C\C(C)=C(/CC)N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc(-c5cccc6c5sc5ccccc56)c4C)ccc4ccc1c2c43)c1cccc2c1sc1ccccc12.
What is the InChIKey of 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is XPCJASVYCBPGBW-VXHLDBQNSA-N. The full InChI is InChI=1S/C69H52N2S2/c1-6-60(44(3)32-31-43(2)51-25-17-27-56-53-23-13-15-29-63(53)72-68(51)56)70(49-19-9-7-10-20-49)61-41-36-47-35-40-59-62(42-37-48-34-39-58(61)65(47)66(48)59)71(50-21-11-8-12-22-50)67-45(4)33-38-52(46(67)5)55-26-18-28-57-54-24-14-16-30-64(54)73-69(55)57/h7-42H,2,6H2,1,3-5H3/b32-31-,60-44+.
What are the key properties of 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine?
6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 973.32 g/mol, XLogP of 21.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 118335642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).