[3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene

C53H50N2S — CID 145452776

IUPAC[3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.C=C/C=C(C)\C=C/C.NCc1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5sc6ccccc6c5c4)c23)c1.[H]N=C
InChIInChI=1S/C37H25NS.C8H12.C7H10.CH3N/c38-22-23-7-5-8-24(19-23)25-15-17-32-33(20-25)29-10-2-1-9-28(29)31-13-6-12-27(37(31)32)26-16-18-36-34(21-26)30-11-3-4-14-35(30)39-36;1-4-6-8(3)7-5-2;1-4-6-7(3)5-2;1-2/h1-21H,22,38H2;4-7H,1H2,2-3H3;4-6H,1-2H2,3H3;2H,1H2/b;7-5-,8-6-;7-6-;
InChIKeyTZUMVJSNKDQQBP-XNJAFODVSA-N
MW747.06 g/mol
LogP15.57
Rot. Bonds7

About [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene

[3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene (PubChem CID 145452776) has the molecular formula C53H50N2S and a molecular weight of 747.06 g/mol. Its IUPAC name is [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name[3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene
PubChem CID145452776
Molecular FormulaC53H50N2S
Molecular Weight747.06 g/mol
Exact Mass746.37
IUPAC Name[3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.C=C/C=C(C)\C=C/C.NCc1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5sc6ccccc6c5c4)c23)c1.[H]N=C
InChIInChI=1S/C37H25NS.C8H12.C7H10.CH3N/c38-22-23-7-5-8-24(19-23)25-15-17-32-33(20-25)29-10-2-1-9-28(29)31-13-6-12-27(37(31)32)26-16-18-36-34(21-26)30-11-3-4-14-35(30)39-36;1-4-6-8(3)7-5-2;1-4-6-7(3)5-2;1-2/h1-21H,22,38H2;4-7H,1H2,2-3H3;4-6H,1-2H2,3H3;2H,1H2/b;7-5-,8-6-;7-6-;
InChIKeyTZUMVJSNKDQQBP-XNJAFODVSA-N
XLogP15.57
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.06
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene
CID 145452603
2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene
CID 145452824
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
3-[5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene;3-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968
4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline
CID 144816090
9-dibenzothiophen-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]-2-triphenylen-2-ylphenanthridin-6-one
CID 153394500
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene
CID 145396713
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 142491334
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926

Frequently Asked Questions

What is the IUPAC name of [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene?
The IUPAC name of [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene (CID 145452776) is [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene.
What is the SMILES notation for [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene?
The canonical SMILES for [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene is C=C/C=C(/C)C=C.C=C/C=C(C)\C=C/C.NCc1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5sc6ccccc6c5c4)c23)c1.[H]N=C.
What is the InChIKey of [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene?
The InChIKey is TZUMVJSNKDQQBP-XNJAFODVSA-N. The full InChI is InChI=1S/C37H25NS.C8H12.C7H10.CH3N/c38-22-23-7-5-8-24(19-23)25-15-17-32-33(20-25)29-10-2-1-9-28(29)31-13-6-12-27(37(31)32)26-16-18-36-34(21-26)30-11-3-4-14-35(30)39-36;1-4-6-8(3)7-5-2;1-4-6-7(3)5-2;1-2/h1-21H,22,38H2;4-7H,1H2,2-3H3;4-6H,1-2H2,3H3;2H,1H2/b;7-5-,8-6-;7-6-;.
What are the key properties of [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene?
[3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene has a molecular weight of 747.06 g/mol, XLogP of 15.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 145452776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).